5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide

C29H47N3O5S2 — CID 70913452

IUPAC5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide
SMILESCCNS(=O)(=O)c1ccc(-c2cc(S(=O)(=O)N(CC)CCOC)c(C)n2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C29H47N3O5S2/c1-8-30-38(33,34)27-16-15-24(19-25(27)29(4,5)6)26-20-28(39(35,36)31(9-2)17-18-37-7)22(3)32(26)21-23-13-11-10-12-14-23/h15-16,19-20,23,30H,8-14,17-18,21H2,1-7H3
InChIKeyNJKVLIYOXXDEGB-UHFFFAOYSA-N
MW581.85 g/mol
LogP5.30
Rot. Bonds12

About 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide

5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide (PubChem CID 70913452) has the molecular formula C29H47N3O5S2 and a molecular weight of 581.85 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide
PubChem CID70913452
Molecular FormulaC29H47N3O5S2
Molecular Weight581.85 g/mol
Exact Mass581.30
IUPAC Name5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide
SMILESCCNS(=O)(=O)c1ccc(-c2cc(S(=O)(=O)N(CC)CCOC)c(C)n2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C29H47N3O5S2/c1-8-30-38(33,34)27-16-15-24(19-25(27)29(4,5)6)26-20-28(39(35,36)31(9-2)17-18-37-7)22(3)32(26)21-23-13-11-10-12-14-23/h15-16,19-20,23,30H,8-14,17-18,21H2,1-7H3
InChIKeyNJKVLIYOXXDEGB-UHFFFAOYSA-N
XLogP5.30
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
5-[3-tert-butyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxan-4-ylmethyl)pyrrole-3-sulfonamide
CID 70913837
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
5-[3-tert-butyl-4-[tert-butyl(methyl)sulfamoyl]phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide;5-[4-(tert-butylsulfamoyl)-3-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 158836226
5-(3-tert-butyl-4-morpholin-4-ylsulfonylphenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70914900
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665
5-(8-tert-butyl-4-methoxy-4-methyl-2,3-dihydrochromen-6-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562640
5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
CID 146357438
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 118539245
5-[3-tert-butyl-4-[[4-(8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-yl)-2-methylbutan-2-yl]sulfamoyl]phenyl]-1-(cyclohexylmethyl)-N-(3-imino-2,2-dimethylpentyl)-2-methylpyrrole-3-carboxamide
CID 123571214
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763
5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 146357478

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide?
The IUPAC name of 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide (CID 70913452) is 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide is CCNS(=O)(=O)c1ccc(-c2cc(S(=O)(=O)N(CC)CCOC)c(C)n2CC2CCCCC2)cc1C(C)(C)C.
What is the InChIKey of 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide?
The InChIKey is NJKVLIYOXXDEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O5S2/c1-8-30-38(33,34)27-16-15-24(19-25(27)29(4,5)6)26-20-28(39(35,36)31(9-2)17-18-37-7)22(3)32(26)21-23-13-11-10-12-14-23/h15-16,19-20,23,30H,8-14,17-18,21H2,1-7H3.
What are the key properties of 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide?
5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide has a molecular weight of 581.85 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(ethylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-ethyl-N-(2-methoxyethyl)-2-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 70913452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).