3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide

C13H13ClN4O2S — CID 56805672

IUPAC3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
SMILESCN(CCn1cccn1)S(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H13ClN4O2S/c1-17(8-9-18-7-3-6-16-18)21(19,20)13-5-2-4-12(14)11(13)10-15/h2-7H,8-9H2,1H3
InChIKeyZBPOKCAZLQVTLD-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.73
Rot. Bonds5

About 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide

3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide (PubChem CID 56805672) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
PubChem CID56805672
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
SMILESCN(CCn1cccn1)S(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C13H13ClN4O2S/c1-17(8-9-18-7-3-6-16-18)21(19,20)13-5-2-4-12(14)11(13)10-15/h2-7H,8-9H2,1H3
InChIKeyZBPOKCAZLQVTLD-UHFFFAOYSA-N
XLogP1.73
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-2-methyl-N-(1-methyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2808894
4-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 53589939
2-cyano-3-fluoro-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 71997589
2-cyano-3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propylbenzenesulfonamide
CID 71997611
4-((1H-pyrazol-1-yl)methyl)-1-((3-chloro-2-methylphenyl)sulfonyl)piperidine
CID 71781203
1-(2-(1H-pyrazol-1-yl)ethyl)-4-((3-chlorophenyl)sulfonyl)piperazine
CID 71783854
1-((3-chloro-2-methylphenyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266980
N-(3-chloro-4-cyanophenyl)-N,2-diethylpyrazole-3-sulfonamide
CID 121536754
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-(1-methylpyrazol-3-yl)piperidine
CID 129357339
3-chloro-N-ethyl-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 47813005
4-chloro-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 47813014
2-chloro-N-methyl-N-(2-pyrazol-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 60263056

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide (CID 56805672) is 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide is CN(CCn1cccn1)S(=O)(=O)c1cccc(Cl)c1C#N.
What is the InChIKey of 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
The InChIKey is ZBPOKCAZLQVTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-17(8-9-18-7-3-6-16-18)21(19,20)13-5-2-4-12(14)11(13)10-15/h2-7H,8-9H2,1H3.
What are the key properties of 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide?
3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide has a molecular weight of 324.79 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 56805672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).