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

C12H15ClN4O2S — CID 115989030

IUPAC3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H15ClN4O2S/c1-8-9(7-17(2)16-8)6-15-20(18,19)10-3-4-11(13)12(14)5-10/h3-5,7,15H,6,14H2,1-2H3
InChIKeyRIJROLPGQLQRIU-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.44
Rot. Bonds4

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

3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 115989030) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID115989030
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H15ClN4O2S/c1-8-9(7-17(2)16-8)6-15-20(18,19)10-3-4-11(13)12(14)5-10/h3-5,7,15H,6,14H2,1-2H3
InChIKeyRIJROLPGQLQRIU-UHFFFAOYSA-N
XLogP1.44
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,4-dimethoxybenzenesulfonamide
CID 22209374
4-amino-3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990672
3-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylbenzenesulfonamide
CID 115989044
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22209366
5-amino-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzenesulfonamide
CID 115989061
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989060
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246459
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 113383282
3-amino-4-chloro-N-(2,5-dimethylpyrazol-3-yl)benzenesulfonamide
CID 29030763

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide (CID 115989030) is 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1nn(C)cc1CNS(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is RIJROLPGQLQRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-8-9(7-17(2)16-8)6-15-20(18,19)10-3-4-11(13)12(14)5-10/h3-5,7,15H,6,14H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide?
3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 115989030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).