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

C12H15ClN4O2S — CID 106313858

IUPACN-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
SMILESCCN(c1ccc(N)cc1)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C12H15ClN4O2S/c1-3-17(10-6-4-9(14)5-7-10)20(18,19)12-11(13)8-15-16(12)2/h4-8H,3,14H2,1-2H3
InChIKeyUNCKKLCEWASNQT-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.87
Rot. Bonds4

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

N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide (PubChem CID 106313858) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
PubChem CID106313858
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC NameN-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide
SMILESCCN(c1ccc(N)cc1)S(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C12H15ClN4O2S/c1-3-17(10-6-4-9(14)5-7-10)20(18,19)12-11(13)8-15-16(12)2/h4-8H,3,14H2,1-2H3
InChIKeyUNCKKLCEWASNQT-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide?
The IUPAC name of N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide (CID 106313858) is N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide.
What is the SMILES notation for N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide?
The canonical SMILES for N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide is CCN(c1ccc(N)cc1)S(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide?
The InChIKey is UNCKKLCEWASNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-3-17(10-6-4-9(14)5-7-10)20(18,19)12-11(13)8-15-16(12)2/h4-8H,3,14H2,1-2H3.
What are the key properties of N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide?
N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide has a molecular weight of 314.80 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-4-chloro-N-ethyl-1-methylpyrazole-5-sulfonamide is sourced from PubChem (CID 106313858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).