2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

C12H13N5O2S — CID 64899567

IUPAC2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H13N5O2S/c1-8-10(6-15-17-8)7-16-20(18,19)12-3-2-9(5-13)4-11(12)14/h2-4,6,16H,7,14H2,1H3,(H,15,17)
InChIKeySJKCOSSJTUJZAW-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.65
Rot. Bonds4

About 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide

2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 64899567) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID64899567
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C12H13N5O2S/c1-8-10(6-15-17-8)7-16-20(18,19)12-3-2-9(5-13)4-11(12)14/h2-4,6,16H,7,14H2,1H3,(H,15,17)
InChIKeySJKCOSSJTUJZAW-UHFFFAOYSA-N
XLogP0.65
TPSA124.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529225
2-amino-4-cyano-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64897423
2-amino-4-cyano-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 64897437
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204
2-amino-N-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
CID 80645661
3-amino-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61126378
6-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 62151905
5-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 114166204
2-amino-4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzenesulfonamide
CID 62040457
2-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61022422
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
2,4-dimethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021419

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide (CID 64899567) is 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is Cc1[nH]ncc1CNS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is SJKCOSSJTUJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8-10(6-15-17-8)7-16-20(18,19)12-3-2-9(5-13)4-11(12)14/h2-4,6,16H,7,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide?
2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64899567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).