N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide

C12H15ClN4O2S — CID 106313731

IUPACN-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide
SMILESCN(Cc1cccc(N)c1)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C12H15ClN4O2S/c1-16(8-9-4-3-5-10(14)6-9)20(18,19)12-11(13)7-15-17(12)2/h3-7H,8,14H2,1-2H3
InChIKeyKFMZFUFMTLCFRQ-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.48
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide

N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide (PubChem CID 106313731) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide
PubChem CID106313731
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC NameN-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide
SMILESCN(Cc1cccc(N)c1)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C12H15ClN4O2S/c1-16(8-9-4-3-5-10(14)6-9)20(18,19)12-11(13)7-15-17(12)2/h3-7H,8,14H2,1-2H3
InChIKeyKFMZFUFMTLCFRQ-UHFFFAOYSA-N
XLogP1.48
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 62064016
1-amino-3-[[methyl(methylsulfamoyl)amino]methyl]benzene
CID 114804340
N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 54929716
N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
CID 106313858
4-chloro-N,1-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-5-sulfonamide
CID 106315072
4-amino-N-benzyl-2,6-dichloro-N-methylbenzenesulfonamide
CID 43258005
4-chloro-N-(5-hydroxypentyl)-N,1-dimethylpyrazole-5-sulfonamide
CID 106150868
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 106139180
6-amino-5-chloro-N-[(3-chlorophenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 64602441
N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
CID 43460760
N-[[3-(aminomethyl)phenyl]methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 62062762

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide (CID 106313731) is N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide is CN(Cc1cccc(N)c1)S(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide?
The InChIKey is KFMZFUFMTLCFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-16(8-9-4-3-5-10(14)6-9)20(18,19)12-11(13)7-15-17(12)2/h3-7H,8,14H2,1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide?
N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-4-chloro-N,1-dimethylpyrazole-5-sulfonamide is sourced from PubChem (CID 106313731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).