2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

C12H11ClN4O2S — CID 103989029

IUPAC2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H11ClN4O2S/c1-17-10(4-5-15-17)8-16-20(18,19)12-3-2-9(7-14)6-11(12)13/h2-6,16H,8H2,1H3
InChIKeyAXDVIECVXRZHQH-UHFFFAOYSA-N
MW310.77 g/mol
LogP1.42
Rot. Bonds4

About 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide

2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (PubChem CID 103989029) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
PubChem CID103989029
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
SMILESCn1nccc1CNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H11ClN4O2S/c1-17-10(4-5-15-17)8-16-20(18,19)12-3-2-9(7-14)6-11(12)13/h2-6,16H,8H2,1H3
InChIKeyAXDVIECVXRZHQH-UHFFFAOYSA-N
XLogP1.42
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-cyano-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 103989600
2-chloro-4-cyano-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 75475351
2-chloro-4-cyano-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103989194
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-(methylaminomethyl)-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 106065065
3-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 43722901
2-chloro-4-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 103989092
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
2-chloro-5-cyano-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 80704491
5-amino-2-bromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 65206650
5-amino-2,4-difluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63304324
2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114942473

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide (CID 103989029) is 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is Cn1nccc1CNS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is AXDVIECVXRZHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-17-10(4-5-15-17)8-16-20(18,19)12-3-2-9(7-14)6-11(12)13/h2-6,16H,8H2,1H3.
What are the key properties of 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide?
2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 310.77 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103989029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).