N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide

C24H32F3N3O3S — CID 70913676

IUPACN-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(=O)NC(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C24H32F3N3O3S/c1-15-21(34(28,32)33)13-20(30(15)14-16-8-6-5-7-9-16)17-10-18(22(31)29-23(2,3)4)12-19(11-17)24(25,26)27/h10-13,16H,5-9,14H2,1-4H3,(H,29,31)(H2,28,32,33)
InChIKeyWKTHFVNQCQCVAA-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.24
Rot. Bonds5

About N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide

N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 70913676) has the molecular formula C24H32F3N3O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID70913676
Molecular FormulaC24H32F3N3O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC NameN-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cc(C(=O)NC(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C24H32F3N3O3S/c1-15-21(34(28,32)33)13-20(30(15)14-16-8-6-5-7-9-16)17-10-18(22(31)29-23(2,3)4)12-19(11-17)24(25,26)27/h10-13,16H,5-9,14H2,1-4H3,(H,29,31)(H2,28,32,33)
InChIKeyWKTHFVNQCQCVAA-UHFFFAOYSA-N
XLogP5.24
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-N-methyl-N-(2-methylpropyl)benzamide
CID 70913675
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986
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
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-ethylpyrrole-3-sulfonamide
CID 70913716
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-[3-(oxetan-3-ylamino)oxiran-2-yl]pyrrol-2-yl]-N-methyl-5-(trifluoromethyl)benzamide
CID 162592104
5-[3-tert-butyl-5-(2-morpholin-4-ylethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913411
5-(7-tert-butyl-3-methyl-2H-indazol-5-yl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 70913763

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide (CID 70913676) is N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide is Cc1c(S(N)(=O)=O)cc(-c2cc(C(=O)NC(C)(C)C)cc(C(F)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is WKTHFVNQCQCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3S/c1-15-21(34(28,32)33)13-20(30(15)14-16-8-6-5-7-9-16)17-10-18(22(31)29-23(2,3)4)12-19(11-17)24(25,26)27/h10-13,16H,5-9,14H2,1-4H3,(H,29,31)(H2,28,32,33).
What are the key properties of N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide?
N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 499.60 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70913676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).