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

C12H13N5O2S — CID 79529225

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCc1cn[nH]c1N
InChIInChI=1S/C12H13N5O2S/c1-8-2-3-9(5-13)4-11(8)20(18,19)16-7-10-6-15-17-12(10)14/h2-4,6,16H,7H2,1H3,(H3,14,15,17)
InChIKeyAUBRBIDXBSBPNF-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.65
Rot. Bonds4

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

N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide (PubChem CID 79529225) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
PubChem CID79529225
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCc1cn[nH]c1N
InChIInChI=1S/C12H13N5O2S/c1-8-2-3-9(5-13)4-11(8)20(18,19)16-7-10-6-15-17-12(10)14/h2-4,6,16H,7H2,1H3,(H3,14,15,17)
InChIKeyAUBRBIDXBSBPNF-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

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Related Compounds

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide
CID 79529154
2-amino-4-cyano-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 64899567
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
2-chloro-5-cyano-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114956174
N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyanothiophene-2-sulfonamide
CID 106272939
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 79529534
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide
CID 79531351
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-chlorobenzenesulfonamide
CID 79531198
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-[(5-amino-1H-pyrazol-4-yl)methyl]methanesulfonamide
CID 79530915
N-[(5-amino-1H-pyrazol-4-yl)methyl]ethanesulfonamide
CID 79530165

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide (CID 79529225) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCc1cn[nH]c1N.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide?
The InChIKey is AUBRBIDXBSBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8-2-3-9(5-13)4-11(8)20(18,19)16-7-10-6-15-17-12(10)14/h2-4,6,16H,7H2,1H3,(H3,14,15,17).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide 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 N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 79529225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).