3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide

C13H12ClN5O2S — CID 100674401

IUPAC3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NC1(c2ncn[nH]2)CCC1
InChIInChI=1S/C13H12ClN5O2S/c14-10-3-1-4-11(9(10)7-15)22(20,21)19-13(5-2-6-13)12-16-8-17-18-12/h1,3-4,8,19H,2,5-6H2,(H,16,17,18)
InChIKeyOWYLREJZQJKBPB-UHFFFAOYSA-N
MW337.79 g/mol
LogP1.69
Rot. Bonds4

About 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide

3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide (PubChem CID 100674401) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide
PubChem CID100674401
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC Name3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)NC1(c2ncn[nH]2)CCC1
InChIInChI=1S/C13H12ClN5O2S/c14-10-3-1-4-11(9(10)7-15)22(20,21)19-13(5-2-6-13)12-16-8-17-18-12/h1,3-4,8,19H,2,5-6H2,(H,16,17,18)
InChIKeyOWYLREJZQJKBPB-UHFFFAOYSA-N
XLogP1.69
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide
CID 121583298
2-chloro-4-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide
CID 121588262
3-chloro-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47317609
3-chloro-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883199
5-chloro-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883636
5-chloro-2-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883637
5-chloro-2-cyano-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511136
3-chloro-N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511137
5-chloro-2-cyano-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64517061
3-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64517446
5-chloro-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518416
5-chloro-2-cyano-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530476

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide (CID 100674401) is 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide is N#Cc1c(Cl)cccc1S(=O)(=O)NC1(c2ncn[nH]2)CCC1.
What is the InChIKey of 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide?
The InChIKey is OWYLREJZQJKBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c14-10-3-1-4-11(9(10)7-15)22(20,21)19-13(5-2-6-13)12-16-8-17-18-12/h1,3-4,8,19H,2,5-6H2,(H,16,17,18).
What are the key properties of 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide?
3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide has a molecular weight of 337.79 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 100674401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).