3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

C18H17ClN4O3S — CID 55795719

IUPAC3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H17ClN4O3S/c19-15-3-7-17(8-4-15)27(25,26)10-9-18(24)21-11-14-1-5-16(6-2-14)23-13-20-12-22-23/h1-8,12-13H,9-11H2,(H,21,24)
InChIKeyAKJCHTNTINMJBK-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.40
Rot. Bonds7

About 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (PubChem CID 55795719) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
PubChem CID55795719
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H17ClN4O3S/c19-15-3-7-17(8-4-15)27(25,26)10-9-18(24)21-11-14-1-5-16(6-2-14)23-13-20-12-22-23/h1-8,12-13H,9-11H2,(H,21,24)
InChIKeyAKJCHTNTINMJBK-UHFFFAOYSA-N
XLogP2.40
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (CID 55795719) is 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is AKJCHTNTINMJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-15-3-7-17(8-4-15)27(25,26)10-9-18(24)21-11-14-1-5-16(6-2-14)23-13-20-12-22-23/h1-8,12-13H,9-11H2,(H,21,24).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 404.88 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 55795719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).