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

C25H34F3N3O3S — CID 70913702

IUPACN-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(S(N)(=O)=O)cc(-c2ccc(CC(=O)NC(C)(C)C)c(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C25H34F3N3O3S/c1-16-22(35(29,33)34)14-21(31(16)15-17-8-6-5-7-9-17)19-11-10-18(20(12-19)25(26,27)28)13-23(32)30-24(2,3)4/h10-12,14,17H,5-9,13,15H2,1-4H3,(H,30,32)(H2,29,33,34)
InChIKeyCSCOURWYZSWUIT-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.17
Rot. Bonds6

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

N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 70913702) has the molecular formula C25H34F3N3O3S and a molecular weight of 513.63 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide
PubChem CID70913702
Molecular FormulaC25H34F3N3O3S
Molecular Weight513.63 g/mol
Exact Mass513.23
IUPAC NameN-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(S(N)(=O)=O)cc(-c2ccc(CC(=O)NC(C)(C)C)c(C(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C25H34F3N3O3S/c1-16-22(35(29,33)34)14-21(31(16)15-17-8-6-5-7-9-17)19-11-10-18(20(12-19)25(26,27)28)13-23(32)30-24(2,3)4/h10-12,14,17H,5-9,13,15H2,1-4H3,(H,30,32)(H2,29,33,34)
InChIKeyCSCOURWYZSWUIT-UHFFFAOYSA-N
XLogP5.17
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide (CID 70913702) is N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide is Cc1c(S(N)(=O)=O)cc(-c2ccc(CC(=O)NC(C)(C)C)c(C(F)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CSCOURWYZSWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O3S/c1-16-22(35(29,33)34)14-21(31(16)15-17-8-6-5-7-9-17)19-11-10-18(20(12-19)25(26,27)28)13-23(32)30-24(2,3)4/h10-12,14,17H,5-9,13,15H2,1-4H3,(H,30,32)(H2,29,33,34).
What are the key properties of N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide?
N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 513.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70913702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).