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

C27H42N2O2S — CID 70913716

IUPAC1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
SMILESCCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C27H42N2O2S/c1-8-23-25(32(28,30)31)17-24(29(23)18-19-12-10-9-11-13-19)20-14-21(26(2,3)4)16-22(15-20)27(5,6)7/h14-17,19H,8-13,18H2,1-7H3,(H2,28,30,31)
InChIKeyCCFDMSFUOIWCQW-UHFFFAOYSA-N
MW458.71 g/mol
LogP6.54
Rot. Bonds5

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

1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide (PubChem CID 70913716) has the molecular formula C27H42N2O2S and a molecular weight of 458.71 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
PubChem CID70913716
Molecular FormulaC27H42N2O2S
Molecular Weight458.71 g/mol
Exact Mass458.30
IUPAC Name1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
SMILESCCc1c(S(N)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C27H42N2O2S/c1-8-23-25(32(28,30)31)17-24(29(23)18-19-12-10-9-11-13-19)20-14-21(26(2,3)4)16-22(15-20)27(5,6)7/h14-17,19H,8-13,18H2,1-7H3,(H2,28,30,31)
InChIKeyCCFDMSFUOIWCQW-UHFFFAOYSA-N
XLogP6.54
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
2,4-dichloro-1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)pyrrole-3-sulfonamide
CID 70913853
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide
CID 70913675
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913411
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
CID 70913676
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
5-[3-tert-butyl-5-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(2-morpholin-4-ylethyl)pyrrole-3-sulfonamide
CID 70913497
5-(3,5-ditert-butylphenyl)-2-methyl-1-piperidin-1-ylsulfonylpyrrole-3-sulfonamide
CID 70913405
5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70914900

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide?
The IUPAC name of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide (CID 70913716) is 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide is CCc1c(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-ethylpyrrole-3-sulfonamide?
The InChIKey is CCFDMSFUOIWCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2S/c1-8-23-25(32(28,30)31)17-24(29(23)18-19-12-10-9-11-13-19)20-14-21(26(2,3)4)16-22(15-20)27(5,6)7/h14-17,19H,8-13,18H2,1-7H3,(H2,28,30,31).
What are the key properties of 1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide?
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide has a molecular weight of 458.71 g/mol, XLogP of 6.54, 5 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-ethylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).