3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

C17H17ClN4O2S — CID 51200624

IUPAC3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4O2S/c1-13(14-6-8-16(9-7-14)22-12-19-11-20-22)21(2)25(23,24)17-5-3-4-15(18)10-17/h3-13H,1-2H3
InChIKeyFMNXJDBNWJRERY-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.30
Rot. Bonds5

About 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 51200624) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID51200624
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN4O2S/c1-13(14-6-8-16(9-7-14)22-12-19-11-20-22)21(2)25(23,24)17-5-3-4-15(18)10-17/h3-13H,1-2H3
InChIKeyFMNXJDBNWJRERY-UHFFFAOYSA-N
XLogP3.30
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 51200624) is 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is CC(c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is FMNXJDBNWJRERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-13(14-6-8-16(9-7-14)22-12-19-11-20-22)21(2)25(23,24)17-5-3-4-15(18)10-17/h3-13H,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 376.87 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 51200624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).