4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide

C36H40N2O3S — CID 143202674

IUPAC4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)C4CC4CC4CC=CCCC4)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C36H40N2O3S/c1-36(2,3)27-15-18-29(19-16-27)42(40,41)38-28-17-20-32-31(23-28)33(25-13-9-6-10-14-25)34(37-32)35(39)30-22-26(30)21-24-11-7-4-5-8-12-24/h4,6-7,9-10,13-20,23-24,26,30,37-38H,5,8,11-12,21-22H2,1-3H3
InChIKeyCQXIQGIWEPEQJO-UHFFFAOYSA-N
MW580.79 g/mol
LogP8.89
Rot. Bonds8

About 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide

4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide (PubChem CID 143202674) has the molecular formula C36H40N2O3S and a molecular weight of 580.79 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
PubChem CID143202674
Molecular FormulaC36H40N2O3S
Molecular Weight580.79 g/mol
Exact Mass580.28
IUPAC Name4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)C4CC4CC4CC=CCCC4)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C36H40N2O3S/c1-36(2,3)27-15-18-29(19-16-27)42(40,41)38-28-17-20-32-31(23-28)33(25-13-9-6-10-14-25)34(37-32)35(39)30-22-26(30)21-24-11-7-4-5-8-12-24/h4,6-7,9-10,13-20,23-24,26,30,37-38H,5,8,11-12,21-22H2,1-3H3
InChIKeyCQXIQGIWEPEQJO-UHFFFAOYSA-N
XLogP8.89
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[2-[2-(4-chlorophenyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202660
4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202698
5-[(4-tert-butylphenyl)sulfonylamino]-N-cycloheptyl-3-phenyl-1H-indole-2-carboxamide
CID 58622331
5-[(4-tert-butylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-3-phenyl-1H-indole-2-carboxamide
CID 58622370
5-[(4-tert-butylphenyl)sulfonylamino]-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenyl-1H-indole-2-carboxamide
CID 68851219
N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide
CID 58622329
4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 159239888
5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 58622320
5-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]-3-phenyl-1H-indole-2-carboxamide
CID 58622313
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
CID 68851208
5-[(4-tert-butylphenyl)sulfonylamino]-N-[(3-chlorophenyl)methyl]-3-phenyl-1H-indole-2-carboxamide
CID 58622297

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide (CID 143202674) is 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)C4CC4CC4CC=CCCC4)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is CQXIQGIWEPEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O3S/c1-36(2,3)27-15-18-29(19-16-27)42(40,41)38-28-17-20-32-31(23-28)33(25-13-9-6-10-14-25)34(37-32)35(39)30-22-26(30)21-24-11-7-4-5-8-12-24/h4,6-7,9-10,13-20,23-24,26,30,37-38H,5,8,11-12,21-22H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 580.79 g/mol, XLogP of 8.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 143202674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).