N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

C35H34ClN5O5S — CID 10394712

IUPACN-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(-c2cccc(NC(=O)CC)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C35H34ClN5O5S/c1-3-5-17-32-38-41(27-12-10-11-26(22-27)37-33(42)4-2)35(44)40(32)23-24-18-20-25(21-19-24)28-13-7-9-16-31(28)47(45,46)39-34(43)29-14-6-8-15-30(29)36/h6-16,18-22H,3-5,17,23H2,1-2H3,(H,37,42)(H,39,43)
InChIKeyFVZXJVDKGVPDHF-UHFFFAOYSA-N
MW672.21 g/mol
LogP6.21
Rot. Bonds12

About N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 10394712) has the molecular formula C35H34ClN5O5S and a molecular weight of 672.21 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
PubChem CID10394712
Molecular FormulaC35H34ClN5O5S
Molecular Weight672.21 g/mol
Exact Mass671.20
IUPAC NameN-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(-c2cccc(NC(=O)CC)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C35H34ClN5O5S/c1-3-5-17-32-38-41(27-12-10-11-26(22-27)37-33(42)4-2)35(44)40(32)23-24-18-20-25(21-19-24)28-13-7-9-16-31(28)47(45,46)39-34(43)29-14-6-8-15-30(29)36/h6-16,18-22H,3-5,17,23H2,1-2H3,(H,37,42)(H,39,43)
InChIKeyFVZXJVDKGVPDHF-UHFFFAOYSA-N
XLogP6.21
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.21
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[4-[[3-butyl-1-[2-methyl-3-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 67879059
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2,5-dichlorobenzamide
CID 10373120
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide
CID 10417031
N-[2-[4-[[3-butyl-1-[2-chloro-5-(pentylamino)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-chlorothiophene-2-carboxamide
CID 67879056
N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide
CID 139621083
tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10077491
N-[2-[4-[[3-butyl-5-oxo-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylbenzamide
CID 10462598
[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamic acid
CID 151022583
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 10233056
tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10054925
3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide
CID 10169183
N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 10393533

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 10394712) is N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCc1nn(-c2cccc(NC(=O)CC)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is FVZXJVDKGVPDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O5S/c1-3-5-17-32-38-41(27-12-10-11-26(22-27)37-33(42)4-2)35(44)40(32)23-24-18-20-25(21-19-24)28-13-7-9-16-31(28)47(45,46)39-34(43)29-14-6-8-15-30(29)36/h6-16,18-22H,3-5,17,23H2,1-2H3,(H,37,42)(H,39,43).
What are the key properties of N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 672.21 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-5-oxo-1-[3-(propanoylamino)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 10394712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).