(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide

C18H19ClN4O2S — CID 56595531

IUPAC(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c1-2-20-18(22-26(24,25)16-10-6-9-15(19)13-16)23-17(11-12-21-23)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyWKVAITJZJBYHQA-KRWDZBQOSA-N
MW390.90 g/mol
LogP3.43
Rot. Bonds4

About (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide

(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 56595531) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID56595531
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c1-2-20-18(22-26(24,25)16-10-6-9-15(19)13-16)23-17(11-12-21-23)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyWKVAITJZJBYHQA-KRWDZBQOSA-N
XLogP3.43
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 56595531) is (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide is CC/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1.
What is the InChIKey of (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is WKVAITJZJBYHQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-2-20-18(22-26(24,25)16-10-6-9-15(19)13-16)23-17(11-12-21-23)14-7-4-3-5-8-14/h3-10,12-13,17H,2,11H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 390.90 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chlorophenyl)sulfonyl-N'-ethyl-3-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 56595531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).