2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide

C24H21Cl2N5O3S — CID 42607230

IUPAC2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
SMILESNC(=O)C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)
InChIKeyRARSOSZGLZWADN-UHFFFAOYSA-N
MW530.44 g/mol
LogP3.62
Rot. Bonds6

About 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide

2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide (PubChem CID 42607230) has the molecular formula C24H21Cl2N5O3S and a molecular weight of 530.44 g/mol. Its IUPAC name is 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide.

Molecular Properties

Compound Name2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
PubChem CID42607230
Molecular FormulaC24H21Cl2N5O3S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
SMILESNC(=O)C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30)
InChIKeyRARSOSZGLZWADN-UHFFFAOYSA-N
XLogP3.62
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
CID 46834420
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235157
(2S)-N-(2-amino-2-oxoethyl)-2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]propanamide
CID 71454884
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 66553204
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235649
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235690
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235556
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-N'-[(2S)-3-methyl-2-(sulfamoylamino)butyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235688

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide?
The IUPAC name of 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide (CID 42607230) is 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide.
What is the SMILES notation for 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide?
The canonical SMILES for 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide is NC(=O)C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide?
The InChIKey is RARSOSZGLZWADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3S/c25-18-8-6-17(7-9-18)23-21(16-4-2-1-3-5-16)15-31(29-23)24(28-14-22(27)32)30-35(33,34)20-12-10-19(26)11-13-20/h1-13,21H,14-15H2,(H2,27,32)(H,28,30).
What are the key properties of 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide?
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide has a molecular weight of 530.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide is sourced from PubChem (CID 42607230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).