4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

C13H16ClN3O2S — CID 22771415

IUPAC4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1nn(C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2S/c1-10-11(8-16(2)15-10)9-17(3)20(18,19)13-6-4-12(14)5-7-13/h4-8H,9H2,1-3H3
InChIKeySNEOEARUADCTES-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.20
Rot. Bonds4

About 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide

4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 22771415) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID22771415
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
SMILESCc1nn(C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2S/c1-10-11(8-16(2)15-10)9-17(3)20(18,19)13-6-4-12(14)5-7-13/h4-8H,9H2,1-3H3
InChIKeySNEOEARUADCTES-UHFFFAOYSA-N
XLogP2.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 1510476
N-[(2-chlorophenyl)methyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6466638
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
1-(2-chloro-4-fluorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6465363
3-(4-chloro-1-methyl-1H-pyrazol-3-yl)-2-(phenylsulfonyl)acrylonitrile
CID 5892287
N-(3-chlorophenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 1508670
4-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 3306623
N-(5-chloro-2-methylphenyl)-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 6468093
4-Chloro-N-[2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-benzenesulfonamide
CID 6499787
4-chloro-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)benzenesulfonamide
CID 8721869
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6873460
N-(5-chloro-2-methylphenyl)-1,3-dimethyl-1H-pyrazole-4-sulfonamide
CID 6470599

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide (CID 22771415) is 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is Cc1nn(C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is SNEOEARUADCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-10-11(8-16(2)15-10)9-17(3)20(18,19)13-6-4-12(14)5-7-13/h4-8H,9H2,1-3H3.
What are the key properties of 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide?
4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).