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

C22H31F3N4O4S2 — CID 70913683

IUPACN-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cnc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C22H31F3N4O4S2/c1-14-19(34(26,30)31)11-18(29(14)13-15-8-6-5-7-9-15)16-10-17(22(23,24)25)20(27-12-16)35(32,33)28-21(2,3)4/h10-12,15,28H,5-9,13H2,1-4H3,(H2,26,30,31)
InChIKeyQTHOUTWOAFTBFT-UHFFFAOYSA-N
MW536.64 g/mol
LogP4.18
Rot. Bonds6

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

N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 70913683) has the molecular formula C22H31F3N4O4S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID70913683
Molecular FormulaC22H31F3N4O4S2
Molecular Weight536.64 g/mol
Exact Mass536.17
IUPAC NameN-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1c(S(N)(=O)=O)cc(-c2cnc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C22H31F3N4O4S2/c1-14-19(34(26,30)31)11-18(29(14)13-15-8-6-5-7-9-15)16-10-17(22(23,24)25)20(27-12-16)35(32,33)28-21(2,3)4/h10-12,15,28H,5-9,13H2,1-4H3,(H2,26,30,31)
InChIKeyQTHOUTWOAFTBFT-UHFFFAOYSA-N
XLogP4.18
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide (CID 70913683) is N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide is Cc1c(S(N)(=O)=O)cc(-c2cnc(S(=O)(=O)NC(C)(C)C)c(C(F)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is QTHOUTWOAFTBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O4S2/c1-14-19(34(26,30)31)11-18(29(14)13-15-8-6-5-7-9-15)16-10-17(22(23,24)25)20(27-12-16)35(32,33)28-21(2,3)4/h10-12,15,28H,5-9,13H2,1-4H3,(H2,26,30,31).
What are the key properties of N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide?
N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 536.64 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-3-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 70913683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).