N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide

C34H31Cl2N5O5S — CID 139621083

IUPACN-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(N(Cl)C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C34H31Cl2N5O5S/c1-2-3-18-31-37-41(40(36)32(42)22-24-12-6-4-7-13-24)34(44)39(31)23-25-19-20-27(26-14-8-5-9-15-26)30(21-25)47(45,46)38-33(43)28-16-10-11-17-29(28)35/h4-17,19-21H,2-3,18,22-23H2,1H3,(H,38,43)
InChIKeyNJHXINDSVDZKIT-UHFFFAOYSA-N
MW692.63 g/mol
LogP5.74
Rot. Bonds12

About N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide

N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide (PubChem CID 139621083) has the molecular formula C34H31Cl2N5O5S and a molecular weight of 692.63 g/mol. Its IUPAC name is N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide
PubChem CID139621083
Molecular FormulaC34H31Cl2N5O5S
Molecular Weight692.63 g/mol
Exact Mass691.14
IUPAC NameN-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(N(Cl)C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C34H31Cl2N5O5S/c1-2-3-18-31-37-41(40(36)32(42)22-24-12-6-4-7-13-24)34(44)39(31)23-25-19-20-27(26-14-8-5-9-15-26)30(21-25)47(45,46)38-33(43)28-16-10-11-17-29(28)35/h4-17,19-21H,2-3,18,22-23H2,1H3,(H,38,43)
InChIKeyNJHXINDSVDZKIT-UHFFFAOYSA-N
XLogP5.74
TPSA123.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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
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-[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
[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamic acid
CID 151022583
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
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-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
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
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
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
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of 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) is N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide is CCCCc1nn(N(Cl)C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is NJHXINDSVDZKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N5O5S/c1-2-3-18-31-37-41(40(36)32(42)22-24-12-6-4-7-13-24)34(44)39(31)23-25-19-20-27(26-14-8-5-9-15-26)30(21-25)47(45,46)38-33(43)28-16-10-11-17-29(28)35/h4-17,19-21H,2-3,18,22-23H2,1H3,(H,38,43).
What are the key properties of N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide?
N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 692.63 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-butyl-1-[chloro-(2-phenylacetyl)amino]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylphenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 139621083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).