N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide

C12H15ClN4O2S — CID 106313729

IUPACN-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Cl)cnn1C)c1ccccc1N
InChIInChI=1S/C12H15ClN4O2S/c1-8(9-5-3-4-6-11(9)14)16-20(18,19)12-10(13)7-15-17(12)2/h3-8,16H,14H2,1-2H3
InChIKeyMAULCIZRDPYAHX-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.70
Rot. Bonds4

About N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide

N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide (PubChem CID 106313729) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide
PubChem CID106313729
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC NameN-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Cl)cnn1C)c1ccccc1N
InChIInChI=1S/C12H15ClN4O2S/c1-8(9-5-3-4-6-11(9)14)16-20(18,19)12-10(13)7-15-17(12)2/h3-8,16H,14H2,1-2H3
InChIKeyMAULCIZRDPYAHX-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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

N-[1-(2-aminophenyl)ethyl]-2-methylpyrazole-3-sulfonamide
CID 104709386
(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]propanoic acid
CID 106139067
4-chloro-N-[(2S)-1-hydroxypropan-2-yl]-1-methylpyrazole-5-sulfonamide
CID 106150769
N-[1-(2-aminophenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 55068231
methyl 2-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 114172524
N-(4-bromopentan-2-yl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106316126
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
CID 106139021
N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106315234
N-[1-(2-aminophenyl)ethyl]-3-methylbenzenesulfonamide
CID 43298057
N-(5-amino-2-chlorophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313783
N-(4-amino-3-bromophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313893
N-(2-amino-4,6-difluorophenyl)-4-chloro-1-methylpyrazole-5-sulfonamide
CID 106313880

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide (CID 106313729) is N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide is CC(NS(=O)(=O)c1c(Cl)cnn1C)c1ccccc1N.
What is the InChIKey of N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
The InChIKey is MAULCIZRDPYAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-8(9-5-3-4-6-11(9)14)16-20(18,19)12-10(13)7-15-17(12)2/h3-8,16H,14H2,1-2H3.
What are the key properties of N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide?
N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminophenyl)ethyl]-4-chloro-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106313729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).