(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C29H32Cl2N6O4S2 — CID 169235649

IUPAC(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCN1CCN(S(=O)(=O)CC/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIInChI=1S/C29H32Cl2N6O4S2/c1-35-16-18-36(19-17-35)42(38,39)20-15-32-29(34-43(40,41)26-13-11-25(31)12-14-26)37-21-27(22-5-3-2-4-6-22)28(33-37)23-7-9-24(30)10-8-23/h2-14,27H,15-21H2,1H3,(H,32,34)/t27-/m1/s1
InChIKeyWGMAYMHCDLPRJG-HHHXNRCGSA-N
MW663.65 g/mol
LogP3.71
Rot. Bonds8

About (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235649) has the molecular formula C29H32Cl2N6O4S2 and a molecular weight of 663.65 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID169235649
Molecular FormulaC29H32Cl2N6O4S2
Molecular Weight663.65 g/mol
Exact Mass662.13
IUPAC Name(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESCN1CCN(S(=O)(=O)CC/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIInChI=1S/C29H32Cl2N6O4S2/c1-35-16-18-36(19-17-35)42(38,39)20-15-32-29(34-43(40,41)26-13-11-25(31)12-14-26)37-21-27(22-5-3-2-4-6-22)28(33-37)23-7-9-24(30)10-8-23/h2-14,27H,15-21H2,1H3,(H,32,34)/t27-/m1/s1
InChIKeyWGMAYMHCDLPRJG-HHHXNRCGSA-N
XLogP3.71
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
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
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544
(4S)-5-(4-fluorophenyl)-N-(4-fluorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 169235186
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
CID 169235157
ethyl 2-[[[(4-chlorophenyl)sulfonylamino]-(4,5-diphenyl-3,4-dihydropyrazol-2-yl)methylidene]amino]acetate
CID 46834420
5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267396
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 169235649) is (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is CN1CCN(S(=O)(=O)CC/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is WGMAYMHCDLPRJG-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32Cl2N6O4S2/c1-35-16-18-36(19-17-35)42(38,39)20-15-32-29(34-43(40,41)26-13-11-25(31)12-14-26)37-21-27(22-5-3-2-4-6-22)28(33-37)23-7-9-24(30)10-8-23/h2-14,27H,15-21H2,1H3,(H,32,34)/t27-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 663.65 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).