3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate

C183H292N5O28S10-5 — CID 160576201

IUPAC3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCCO2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(C(N)=O)c1.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(CCCCCCCS(=O)(=O)C(C)(C)C)c1.CC(C)S(=O)[O-].CC1CCc2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc21.CCCC(C)CCCc1cc(C)c2c(c1C)OCO2.CCCC(C)CCCc1cc(C)c2c(c1C)OCO2.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2c(c1)C(=O)N(CCC)C2=O.CCCCCCCc1ccc2ncsc2c1
InChIInChI=1S/C21H35NO3S.C21H34O2S.C19H25N.C19H30O4S.C18H29NO3S.C18H25NO2.2C17H26O2.C14H19NS.4C4H10O2S.C3H8O2S/c1-17(2)22-20(23)19-14-11-13-18(16-19)12-9-7-6-8-10-15-26(24,25)21(3,4)5;1-17-11-13-19-14-12-18(16-20(17)19)10-8-6-5-7-9-15-24(22,23)21(2,3)4;1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-19(2,3)24(20,21)14-8-6-4-5-7-9-16-10-11-17-18(15-16)23-13-12-22-17;1-18(2,3)23(21,22)13-8-6-4-5-7-10-15-11-9-12-16(14-15)17(19)20;1-3-5-6-7-8-9-14-10-11-15-16(13-14)18(21)19(12-4-2)17(15)20;2*1-5-7-12(2)8-6-9-15-10-13(3)16-17(14(15)4)19-11-18-16;1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;4*1-4(2,3)7(5)6;1-3(2)6(4)5/h11,13-14,16-17H,6-10,12,15H2,1-5H3,(H,22,23);12,14,16-17H,5-11,13,15H2,1-4H3;8-15H,2-7,16H2,1H3;10-11,15H,4-9,12-14H2,1-3H3;9,11-12,14H,4-8,10,13H2,1-3H3,(H2,19,20);10-11,13H,3-9,12H2,1-2H3;2*10,12H,5-9,11H2,1-4H3;8-11H,2-7H2,1H3;4*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-5
InChIKeyWLASXWPMOGHZJR-UHFFFAOYSA-I
MW3331.03 g/mol
LogP44.34
Rot. Bonds70

About 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate

3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate (PubChem CID 160576201) has the molecular formula C183H292N5O28S10-5 and a molecular weight of 3331.03 g/mol. Its IUPAC name is 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate.

Molecular Properties

Compound Name3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
PubChem CID160576201
Molecular FormulaC183H292N5O28S10-5
Molecular Weight3331.03 g/mol
Exact Mass3327.88
IUPAC Name3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCCO2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(C(N)=O)c1.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(CCCCCCCS(=O)(=O)C(C)(C)C)c1.CC(C)S(=O)[O-].CC1CCc2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc21.CCCC(C)CCCc1cc(C)c2c(c1C)OCO2.CCCC(C)CCCc1cc(C)c2c(c1C)OCO2.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2c(c1)C(=O)N(CCC)C2=O.CCCCCCCc1ccc2ncsc2c1
InChIInChI=1S/C21H35NO3S.C21H34O2S.C19H25N.C19H30O4S.C18H29NO3S.C18H25NO2.2C17H26O2.C14H19NS.4C4H10O2S.C3H8O2S/c1-17(2)22-20(23)19-14-11-13-18(16-19)12-9-7-6-8-10-15-26(24,25)21(3,4)5;1-17-11-13-19-14-12-18(16-20(17)19)10-8-6-5-7-9-15-24(22,23)21(2,3)4;1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-19(2,3)24(20,21)14-8-6-4-5-7-9-16-10-11-17-18(15-16)23-13-12-22-17;1-18(2,3)23(21,22)13-8-6-4-5-7-10-15-11-9-12-16(14-15)17(19)20;1-3-5-6-7-8-9-14-10-11-15-16(13-14)18(21)19(12-4-2)17(15)20;2*1-5-7-12(2)8-6-9-15-10-13(3)16-17(14(15)4)19-11-18-16;1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;4*1-4(2,3)7(5)6;1-3(2)6(4)5/h11,13-14,16-17H,6-10,12,15H2,1-5H3,(H,22,23);12,14,16-17H,5-11,13,15H2,1-4H3;8-15H,2-7,16H2,1H3;10-11,15H,4-9,12-14H2,1-3H3;9,11-12,14H,4-8,10,13H2,1-3H3,(H2,19,20);10-11,13H,3-9,12H2,1-2H3;2*10,12H,5-9,11H2,1-4H3;8-11H,2-7H2,1H3;4*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-5
InChIKeyWLASXWPMOGHZJR-UHFFFAOYSA-I
XLogP44.34
TPSA527.94 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds70
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003331.03
LogP ≤ 544.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The IUPAC name of 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate (CID 160576201) is 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate.
What is the SMILES notation for 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The canonical SMILES for 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc2c(c1)OCCO2.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(C(N)=O)c1.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(CCCCCCCS(=O)(=O)C(C)(C)C)c1.CC(C)S(=O)[O-].CC1CCc2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc21.CCCC(C)CCCc1cc(C)c2c(c1C)OCO2.CCCC(C)CCCc1cc(C)c2c(c1C)OCO2.CCCCCCCc1ccc(Cc2ccncc2)cc1.CCCCCCCc1ccc2c(c1)C(=O)N(CCC)C2=O.CCCCCCCc1ccc2ncsc2c1.
What is the InChIKey of 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
The InChIKey is WLASXWPMOGHZJR-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H35NO3S.C21H34O2S.C19H25N.C19H30O4S.C18H29NO3S.C18H25NO2.2C17H26O2.C14H19NS.4C4H10O2S.C3H8O2S/c1-17(2)22-20(23)19-14-11-13-18(16-19)12-9-7-6-8-10-15-26(24,25)21(3,4)5;1-17-11-13-19-14-12-18(16-20(17)19)10-8-6-5-7-9-15-24(22,23)21(2,3)4;1-2-3-4-5-6-7-17-8-10-18(11-9-17)16-19-12-14-20-15-13-19;1-19(2,3)24(20,21)14-8-6-4-5-7-9-16-10-11-17-18(15-16)23-13-12-22-17;1-18(2,3)23(21,22)13-8-6-4-5-7-10-15-11-9-12-16(14-15)17(19)20;1-3-5-6-7-8-9-14-10-11-15-16(13-14)18(21)19(12-4-2)17(15)20;2*1-5-7-12(2)8-6-9-15-10-13(3)16-17(14(15)4)19-11-18-16;1-2-3-4-5-6-7-12-8-9-13-14(10-12)16-11-15-13;4*1-4(2,3)7(5)6;1-3(2)6(4)5/h11,13-14,16-17H,6-10,12,15H2,1-5H3,(H,22,23);12,14,16-17H,5-11,13,15H2,1-4H3;8-15H,2-7,16H2,1H3;10-11,15H,4-9,12-14H2,1-3H3;9,11-12,14H,4-8,10,13H2,1-3H3,(H2,19,20);10-11,13H,3-9,12H2,1-2H3;2*10,12H,5-9,11H2,1-4H3;8-11H,2-7H2,1H3;4*1-3H3,(H,5,6);3H,1-2H3,(H,4,5)/p-5.
What are the key properties of 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate?
3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate has a molecular weight of 3331.03 g/mol, XLogP of 44.34, 70 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butylsulfonylheptyl)benzamide;6-(7-tert-butylsulfonylheptyl)-2,3-dihydro-1,4-benzodioxine;6-(7-tert-butylsulfonylheptyl)-1-methyl-2,3-dihydro-1H-indene;3-(7-tert-butylsulfonylheptyl)-N-propan-2-ylbenzamide;bis(4,7-dimethyl-5-(4-methylheptyl)-1,3-benzodioxole);6-heptyl-1,3-benzothiazole;4-[(4-heptylphenyl)methyl]pyridine;5-heptyl-2-propylisoindole-1,3-dione;tetrakis(2-methylpropane-2-sulfinate);propane-2-sulfinate is sourced from PubChem (CID 160576201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).