4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine

C143H241N21O23S11-6 — CID 157405408

IUPAC4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)NC(=O)c1cccc(NCCCCCNS(=O)(=O)C(C)(C)C)c1.CC1CCc2ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc21.COc1cc(NCCCCCN)cc(OC)c1OC.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(Cc2ccncc2)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1
InChIInChI=1S/C19H33N3O3S.C19H32N2O2S.C17H23N3.C14H24N2O3.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.6C4H10O2S/c1-15(2)22-18(23)16-10-9-11-17(14-16)20-12-7-6-8-13-21-26(24,25)19(3,4)5;1-15-8-9-16-10-11-17(14-18(15)16)20-12-6-5-7-13-21-24(22,23)19(2,3)4;18-10-2-1-3-11-20-17-6-4-15(5-7-17)14-16-8-12-19-13-9-16;1-17-12-9-11(16-8-6-4-5-7-15)10-13(18-2)14(12)19-3;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;6*1-4(2,3)7(5)6/h9-11,14-15,20-21H,6-8,12-13H2,1-5H3,(H,22,23);10-11,14-15,20-21H,5-9,12-13H2,1-4H3;4-9,12-13,20H,1-3,10-11,14,18H2;9-10,16H,4-8,15H2,1-3H3;4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6
InChIKeyOJBWDANTJFBODM-UHFFFAOYSA-H
MW2975.36 g/mol
LogP25.86
Rot. Bonds62

About 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine

4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine (PubChem CID 157405408) has the molecular formula C143H241N21O23S11-6 and a molecular weight of 2975.36 g/mol. Its IUPAC name is 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
PubChem CID157405408
Molecular FormulaC143H241N21O23S11-6
Molecular Weight2975.36 g/mol
Exact Mass2972.53
IUPAC Name4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
SMILESCC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)NC(=O)c1cccc(NCCCCCNS(=O)(=O)C(C)(C)C)c1.CC1CCc2ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc21.COc1cc(NCCCCCN)cc(OC)c1OC.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(Cc2ccncc2)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1
InChIInChI=1S/C19H33N3O3S.C19H32N2O2S.C17H23N3.C14H24N2O3.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.6C4H10O2S/c1-15(2)22-18(23)16-10-9-11-17(14-16)20-12-7-6-8-13-21-26(24,25)19(3,4)5;1-15-8-9-16-10-11-17(14-18(15)16)20-12-6-5-7-13-21-24(22,23)19(2,3)4;18-10-2-1-3-11-20-17-6-4-15(5-7-17)14-16-8-12-19-13-9-16;1-17-12-9-11(16-8-6-4-5-7-15)10-13(18-2)14(12)19-3;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;6*1-4(2,3)7(5)6/h9-11,14-15,20-21H,6-8,12-13H2,1-5H3,(H,22,23);10-11,14-15,20-21H,5-9,12-13H2,1-4H3;4-9,12-13,20H,1-3,10-11,14,18H2;9-10,16H,4-8,15H2,1-3H3;4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6
InChIKeyOJBWDANTJFBODM-UHFFFAOYSA-H
XLogP25.86
TPSA754.24 Ų
H-Bond Donors18
H-Bond Acceptors42
Rotatable Bonds62
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002975.36
LogP ≤ 525.86
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The IUPAC name of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine (CID 157405408) is 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine.
What is the SMILES notation for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The canonical SMILES for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine is CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)NC(=O)c1cccc(NCCCCCNS(=O)(=O)C(C)(C)C)c1.CC1CCc2ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc21.COc1cc(NCCCCCN)cc(OC)c1OC.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(Cc2ccncc2)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1.
What is the InChIKey of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The InChIKey is OJBWDANTJFBODM-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H33N3O3S.C19H32N2O2S.C17H23N3.C14H24N2O3.C13H23N3O2S.C13H18N2S.C12H17N3O.C12H17N3S.6C4H10O2S/c1-15(2)22-18(23)16-10-9-11-17(14-16)20-12-7-6-8-13-21-26(24,25)19(3,4)5;1-15-8-9-16-10-11-17(14-18(15)16)20-12-6-5-7-13-21-24(22,23)19(2,3)4;18-10-2-1-3-11-20-17-6-4-15(5-7-17)14-16-8-12-19-13-9-16;1-17-12-9-11(16-8-6-4-5-7-15)10-13(18-2)14(12)19-3;14-9-2-1-3-10-16-11-8-12-4-6-13(7-5-12)19(15,17)18;14-7-2-1-3-8-15-12-4-5-13-11(10-12)6-9-16-13;13-6-2-1-3-7-14-10-4-5-12-11(8-10)15-9-16-12;13-6-2-1-3-7-14-10-4-5-11-12(8-10)16-9-15-11;6*1-4(2,3)7(5)6/h9-11,14-15,20-21H,6-8,12-13H2,1-5H3,(H,22,23);10-11,14-15,20-21H,5-9,12-13H2,1-4H3;4-9,12-13,20H,1-3,10-11,14,18H2;9-10,16H,4-8,15H2,1-3H3;4-7,16H,1-3,8-11,14H2,(H2,15,17,18);4-6,9-10,15H,1-3,7-8,14H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6.
What are the key properties of 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine has a molecular weight of 2975.36 g/mol, XLogP of 25.86, 62 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-aminopentylamino)ethyl]benzenesulfonamide;N'-(1,3-benzothiazol-6-yl)pentane-1,5-diamine;N'-(1-benzothiophen-5-yl)pentane-1,5-diamine;N'-(1,3-benzoxazol-5-yl)pentane-1,5-diamine;3-[5-(tert-butylsulfonylamino)pentylamino]-N-propan-2-ylbenzamide;2-methyl-N-[5-[(3-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;hexakis(2-methylpropane-2-sulfinate);N'-[4-(pyridin-4-ylmethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 157405408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).