4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide

C32H34N2O3S — CID 143202698

IUPAC4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
SMILESC=C(CC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccccc1)CC1CC1
InChIInChI=1S/C32H34N2O3S/c1-21(18-22-10-11-22)19-29(35)31-30(23-8-6-5-7-9-23)27-20-25(14-17-28(27)33-31)34-38(36,37)26-15-12-24(13-16-26)32(2,3)4/h5-9,12-17,20,22,33-34H,1,10-11,18-19H2,2-4H3
InChIKeyABFLSMOPNVHJGO-UHFFFAOYSA-N
MW526.70 g/mol
LogP7.86
Rot. Bonds9

About 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide

4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide (PubChem CID 143202698) has the molecular formula C32H34N2O3S and a molecular weight of 526.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
PubChem CID143202698
Molecular FormulaC32H34N2O3S
Molecular Weight526.70 g/mol
Exact Mass526.23
IUPAC Name4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
SMILESC=C(CC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccccc1)CC1CC1
InChIInChI=1S/C32H34N2O3S/c1-21(18-22-10-11-22)19-29(35)31-30(23-8-6-5-7-9-23)27-20-25(14-17-28(27)33-31)34-38(36,37)26-15-12-24(13-16-26)32(2,3)4/h5-9,12-17,20,22,33-34H,1,10-11,18-19H2,2-4H3
InChIKeyABFLSMOPNVHJGO-UHFFFAOYSA-N
XLogP7.86
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.86
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

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
4-tert-butyl-N-[2-[2-(4-chlorophenyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202660
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]-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenyl-1H-indole-2-carboxamide
CID 68851219
4-tert-butyl-N-[2-[2-(cyclohept-3-en-1-ylmethyl)cyclopropanecarbonyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202674
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-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide (CID 143202698) is 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide is C=C(CC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1ccccc1)CC1CC1.
What is the InChIKey of 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is ABFLSMOPNVHJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3S/c1-21(18-22-10-11-22)19-29(35)31-30(23-8-6-5-7-9-23)27-20-25(14-17-28(27)33-31)34-38(36,37)26-15-12-24(13-16-26)32(2,3)4/h5-9,12-17,20,22,33-34H,1,10-11,18-19H2,2-4H3.
What are the key properties of 4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide?
4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 526.70 g/mol, XLogP of 7.86, 9 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-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 143202698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).