4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid

C31H27ClN4O5S — CID 46832664

IUPAC4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid
SMILESC/N=C(/NS(=O)(=O)c1ccc(OCc2ccc(C(=O)O)cc2)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C31H27ClN4O5S/c1-33-31(36-19-28(22-5-3-2-4-6-22)29(34-36)23-11-13-25(32)14-12-23)35-42(39,40)27-17-15-26(16-18-27)41-20-21-7-9-24(10-8-21)30(37)38/h2-18,28H,19-20H2,1H3,(H,33,35)(H,37,38)
InChIKeyVGRYSMCUCNAEMD-UHFFFAOYSA-N
MW603.10 g/mol
LogP5.39
Rot. Bonds8

About 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid

4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid (PubChem CID 46832664) has the molecular formula C31H27ClN4O5S and a molecular weight of 603.10 g/mol. Its IUPAC name is 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid
PubChem CID46832664
Molecular FormulaC31H27ClN4O5S
Molecular Weight603.10 g/mol
Exact Mass602.14
IUPAC Name4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid
SMILESC/N=C(/NS(=O)(=O)c1ccc(OCc2ccc(C(=O)O)cc2)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C31H27ClN4O5S/c1-33-31(36-19-28(22-5-3-2-4-6-22)29(34-36)23-11-13-25(32)14-12-23)35-42(39,40)27-17-15-26(16-18-27)41-20-21-7-9-24(10-8-21)30(37)38/h2-18,28H,19-20H2,1H3,(H,33,35)(H,37,38)
InChIKeyVGRYSMCUCNAEMD-UHFFFAOYSA-N
XLogP5.39
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.10
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate
CID 118136648
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
CID 46834420
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-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267361
(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'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235157

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid (CID 46832664) is 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid is C/N=C(/NS(=O)(=O)c1ccc(OCc2ccc(C(=O)O)cc2)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid?
The InChIKey is VGRYSMCUCNAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O5S/c1-33-31(36-19-28(22-5-3-2-4-6-22)29(34-36)23-11-13-25(32)14-12-23)35-42(39,40)27-17-15-26(16-18-27)41-20-21-7-9-24(10-8-21)30(37)38/h2-18,28H,19-20H2,1H3,(H,33,35)(H,37,38).
What are the key properties of 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid?
4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid has a molecular weight of 603.10 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-methylcarbonimidoyl]sulfamoyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 46832664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).