4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide

C31H47N3O4S — CID 123890810

IUPAC4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
SMILESCC(C)c1cc(-c2cc(C(=O)NC3CCOCC3)n(C)c2CC2CCCCC2)ccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C31H47N3O4S/c1-21(2)25-19-23(12-13-29(25)39(36,37)33-31(3,4)5)26-20-28(30(35)32-24-14-16-38-17-15-24)34(6)27(26)18-22-10-8-7-9-11-22/h12-13,19-22,24,33H,7-11,14-18H2,1-6H3,(H,32,35)
InChIKeyLOTJGLCQEWVAEL-UHFFFAOYSA-N
MW557.80 g/mol
LogP5.92
Rot. Bonds8

About 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide

4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide (PubChem CID 123890810) has the molecular formula C31H47N3O4S and a molecular weight of 557.80 g/mol. Its IUPAC name is 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
PubChem CID123890810
Molecular FormulaC31H47N3O4S
Molecular Weight557.80 g/mol
Exact Mass557.33
IUPAC Name4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
SMILESCC(C)c1cc(-c2cc(C(=O)NC3CCOCC3)n(C)c2CC2CCCCC2)ccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C31H47N3O4S/c1-21(2)25-19-23(12-13-29(25)39(36,37)33-31(3,4)5)26-20-28(30(35)32-24-14-16-38-17-15-24)34(6)27(26)18-22-10-8-7-9-11-22/h12-13,19-22,24,33H,7-11,14-18H2,1-6H3,(H,32,35)
InChIKeyLOTJGLCQEWVAEL-UHFFFAOYSA-N
XLogP5.92
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 118544883
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825
1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 118544782
5-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-oxazole-2-carboxamide
CID 72551200
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(1-cyclohexylethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185938
1,3-dimethyl-N-(oxan-4-yl)-2,6-dioxopyrimidine-4-carboxamide
CID 72933861
5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-cyclohexyl-4-(cyclohexylmethyl)-1,3-oxazole-2-carboxamide
CID 118186079

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide (CID 123890810) is 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide is CC(C)c1cc(-c2cc(C(=O)NC3CCOCC3)n(C)c2CC2CCCCC2)ccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
The InChIKey is LOTJGLCQEWVAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4S/c1-21(2)25-19-23(12-13-29(25)39(36,37)33-31(3,4)5)26-20-28(30(35)32-24-14-16-38-17-15-24)34(6)27(26)18-22-10-8-7-9-11-22/h12-13,19-22,24,33H,7-11,14-18H2,1-6H3,(H,32,35).
What are the key properties of 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide?
4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide has a molecular weight of 557.80 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 123890810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).