1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide

C26H40N2O2S — CID 66554786

IUPAC1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C26H40N2O2S/c1-18-24(31(27,29)30)16-23(28(18)17-19-11-9-8-10-12-19)20-13-21(25(2,3)4)15-22(14-20)26(5,6)7/h13-16,19H,8-12,17H2,1-7H3,(H2,27,29,30)
InChIKeyMDNCTLPREGRJBQ-UHFFFAOYSA-N
MW444.69 g/mol
LogP6.29
Rot. Bonds4

About 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide

1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 66554786) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide
PubChem CID66554786
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C26H40N2O2S/c1-18-24(31(27,29)30)16-23(28(18)17-19-11-9-8-10-12-19)20-13-21(25(2,3)4)15-22(14-20)26(5,6)7/h13-16,19H,8-12,17H2,1-7H3,(H2,27,29,30)
InChIKeyMDNCTLPREGRJBQ-UHFFFAOYSA-N
XLogP6.29
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
4-tert-butyl-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 672067
1-Cyclohexyl-2-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10686987
5-[3,5-Bis(1,1-dimethylethyl)phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxyethyl)-2-methyl-1H-pyrrole-3-sulfonamide
CID 66562538
1-[1-(benzenesulfonyl)-2-methyl-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 66925141
N-((1,2-dimethyl-1H-indol-5-yl)methyl)benzenesulfonamide
CID 5084783
1-ethyl-2-methyl-3-[1-(phenylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-indole
CID 6622557
4-[2-(2,3,4,6-Tetramethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10387325
4-[2-(2,4-Dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10477954
4-[2-(2-Tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 10531121
4-[[4-Phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
CID 10577600
4-[2-[4-Phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate
CID 10602116

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide (CID 66554786) is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is MDNCTLPREGRJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S/c1-18-24(31(27,29)30)16-23(28(18)17-19-11-9-8-10-12-19)20-13-21(25(2,3)4)15-22(14-20)26(5,6)7/h13-16,19H,8-12,17H2,1-7H3,(H2,27,29,30).
What are the key properties of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide?
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 444.69 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 66554786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).