2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide

C36H51BrN4O4S2 — CID 157221325

IUPAC2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.CC(C)(C)NS(=O)(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1
InChIInChI=1S/C18H25BrN2O2S.C18H26N2O2S/c1-18(2,3)21-24(22,23)13-9-10-14-15(11-13)20-17(19)16(14)12-7-5-4-6-8-12;1-18(2,3)20-23(21,22)14-9-10-15-16(12-19-17(15)11-14)13-7-5-4-6-8-13/h9-12,20-21H,4-8H2,1-3H3;9-13,19-20H,4-8H2,1-3H3
InChIKeyATAHSLQITSJDNZ-UHFFFAOYSA-N
MW747.87 g/mol
LogP9.35
Rot. Bonds6

About 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide

2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide (PubChem CID 157221325) has the molecular formula C36H51BrN4O4S2 and a molecular weight of 747.87 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide
PubChem CID157221325
Molecular FormulaC36H51BrN4O4S2
Molecular Weight747.87 g/mol
Exact Mass746.25
IUPAC Name2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.CC(C)(C)NS(=O)(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1
InChIInChI=1S/C18H25BrN2O2S.C18H26N2O2S/c1-18(2,3)21-24(22,23)13-9-10-14-15(11-13)20-17(19)16(14)12-7-5-4-6-8-12;1-18(2,3)20-23(21,22)14-9-10-15-16(12-19-17(15)11-14)13-7-5-4-6-8-13/h9-12,20-21H,4-8H2,1-3H3;9-13,19-20H,4-8H2,1-3H3
InChIKeyATAHSLQITSJDNZ-UHFFFAOYSA-N
XLogP9.35
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-4-[4-(propan-2-yl)phenyl]benzene-1-sulfonamide
CID 24825384
N-[2-(1H-indol-3-yl)ethyl]-4-[4-(2-methylpropyl)phenyl]benzene-1-sulfonamide
CID 24825386
3-[1-[2-[(2R)-1-(1H-indol-6-ylsulfonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-1H-indole
CID 9934709
4-pentyl-N-{2-[5-(1H-pyrrol-2-yl)-1H-indol-3-yl]ethyl}benzene-1-sulfonamide
CID 24825397
N-[2-(1H-indol-3-yl)ethyl]-4-phenylbenzene-1-sulfonamide
CID 3865113
2-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11396708
4-[2-[(5-bromo-1H-indol-3-yl)methylideneamino]ethyl]benzenesulfonamide
CID 136998788
2-[1-[2-[(2R)-1-(1H-indol-6-ylsulfonyl)pyrrolidin-2-yl]ethyl]piperidin-4-yl]-1H-indole
CID 44341114
4-bromo-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11201726
4-bromo-N-[3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11407867
4-bromo-N-[3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11750876
1-(2-Bromo-benzenesulfonyl)-3-(S)-1-pyrrolidin-2-ylmethyl-1H-indole
CID 44403052

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide?
The IUPAC name of 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide (CID 157221325) is 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide.
What is the SMILES notation for 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide?
The canonical SMILES for 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.CC(C)(C)NS(=O)(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1.
What is the InChIKey of 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide?
The InChIKey is ATAHSLQITSJDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S.C18H26N2O2S/c1-18(2,3)21-24(22,23)13-9-10-14-15(11-13)20-17(19)16(14)12-7-5-4-6-8-12;1-18(2,3)20-23(21,22)14-9-10-15-16(12-19-17(15)11-14)13-7-5-4-6-8-13/h9-12,20-21H,4-8H2,1-3H3;9-13,19-20H,4-8H2,1-3H3.
What are the key properties of 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide?
2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide has a molecular weight of 747.87 g/mol, XLogP of 9.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide;N-tert-butyl-3-cyclohexyl-1H-indole-6-sulfonamide is sourced from PubChem (CID 157221325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).