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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine

C100H170F3N15O18S9-6 — CID 160715087

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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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-].COc1cc(NCCCCCN)cc(OC)c1OC.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(C(F)(F)F)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1
InChIInChI=1S/C14H24N2O3.C13H23N3O2S.C13H18N2S.C12H17F3N2.C12H17N3O.C12H17N3S.6C4H10O2S/c1-17-12-9-11(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;13-12(14,15)10-4-6-11(7-5-10)17-9-3-1-2-8-16;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/h9-10,16H,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;4-7,17H,1-3,8-9,16H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6
InChIKeyHVEYJBXVXBJIEZ-UHFFFAOYSA-H
MW2216.14 g/mol
LogP18.73
Rot. Bonds42

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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine (PubChem CID 160715087) has the molecular formula C100H170F3N15O18S9-6 and a molecular weight of 2216.14 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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
PubChem CID160715087
Molecular FormulaC100H170F3N15O18S9-6
Molecular Weight2216.14 g/mol
Exact Mass2214.03
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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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-].COc1cc(NCCCCCN)cc(OC)c1OC.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(C(F)(F)F)cc1.NCCCCCNc1ccc2ncsc2c1.NCCCCCNc1ccc2ocnc2c1.NCCCCCNc1ccc2sccc2c1
InChIInChI=1S/C14H24N2O3.C13H23N3O2S.C13H18N2S.C12H17F3N2.C12H17N3O.C12H17N3S.6C4H10O2S/c1-17-12-9-11(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;13-12(14,15)10-4-6-11(7-5-10)17-9-3-1-2-8-16;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/h9-10,16H,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;4-7,17H,1-3,8-9,16H2;2*4-5,8-9,14H,1-3,6-7,13H2;6*1-3H3,(H,5,6)/p-6
InChIKeyHVEYJBXVXBJIEZ-UHFFFAOYSA-H
XLogP18.73
TPSA595.85 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002216.14
LogP ≤ 518.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine (CID 160715087) 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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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-].COc1cc(NCCCCCN)cc(OC)c1OC.NCCCCCNCCc1ccc(S(N)(=O)=O)cc1.NCCCCCNc1ccc(C(F)(F)F)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine?
The InChIKey is HVEYJBXVXBJIEZ-UHFFFAOYSA-H. The full InChI is InChI=1S/C14H24N2O3.C13H23N3O2S.C13H18N2S.C12H17F3N2.C12H17N3O.C12H17N3S.6C4H10O2S/c1-17-12-9-11(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;13-12(14,15)10-4-6-11(7-5-10)17-9-3-1-2-8-16;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/h9-10,16H,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;4-7,17H,1-3,8-9,16H2;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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine has a molecular weight of 2216.14 g/mol, XLogP of 18.73, 42 rotatable bonds, 13 hydrogen bond donors, and 34 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;hexakis(2-methylpropane-2-sulfinate);N'-[4-(trifluoromethyl)phenyl]pentane-1,5-diamine;N'-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine is sourced from PubChem (CID 160715087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).