N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide

C12H12ClN5O2S — CID 80696657

IUPACN-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide
SMILESCc1nn(C)c(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1N
InChIInChI=1S/C12H12ClN5O2S/c1-7-11(15)12(18(2)16-7)17-21(19,20)10-5-8(6-14)3-4-9(10)13/h3-5,17H,15H2,1-2H3
InChIKeyWJFJENZTSICQCU-UHFFFAOYSA-N
MW325.78 g/mol
LogP1.64
Rot. Bonds3

About N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide

N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide (PubChem CID 80696657) has the molecular formula C12H12ClN5O2S and a molecular weight of 325.78 g/mol. Its IUPAC name is N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide
PubChem CID80696657
Molecular FormulaC12H12ClN5O2S
Molecular Weight325.78 g/mol
Exact Mass325.04
IUPAC NameN-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide
SMILESCc1nn(C)c(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1N
InChIInChI=1S/C12H12ClN5O2S/c1-7-11(15)12(18(2)16-7)17-21(19,20)10-5-8(6-14)3-4-9(10)13/h3-5,17H,15H2,1-2H3
InChIKeyWJFJENZTSICQCU-UHFFFAOYSA-N
XLogP1.64
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide?
The IUPAC name of N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide (CID 80696657) is N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide.
What is the SMILES notation for N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide?
The canonical SMILES for N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide is Cc1nn(C)c(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1N.
What is the InChIKey of N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide?
The InChIKey is WJFJENZTSICQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2S/c1-7-11(15)12(18(2)16-7)17-21(19,20)10-5-8(6-14)3-4-9(10)13/h3-5,17H,15H2,1-2H3.
What are the key properties of N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide?
N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide has a molecular weight of 325.78 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1,3-dimethylpyrazol-5-yl)-2-chloro-5-cyanobenzenesulfonamide is sourced from PubChem (CID 80696657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).