(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide

C28H29Cl2FN4O4S2 — CID 118426257

IUPAC(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
SMILESCC(C)[C@H](CS(C)(=O)=O)/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C28H29Cl2FN4O4S2/c1-18(2)26(17-40(3,36)37)32-28(34-41(38,39)22-14-10-20(30)11-15-22)25-16-27(23-6-4-5-7-24(23)31)35(33-25)21-12-8-19(29)9-13-21/h4-15,18,26-27H,16-17H2,1-3H3,(H,32,34)/t26-,27+/m0/s1
InChIKeyRAYVRHIINOKABN-RRPNLBNLSA-N
MW639.60 g/mol
LogP5.89
Rot. Bonds9

About (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide

(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide (PubChem CID 118426257) has the molecular formula C28H29Cl2FN4O4S2 and a molecular weight of 639.60 g/mol. Its IUPAC name is (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide.

Molecular Properties

Compound Name(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
PubChem CID118426257
Molecular FormulaC28H29Cl2FN4O4S2
Molecular Weight639.60 g/mol
Exact Mass638.10
IUPAC Name(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide
SMILESCC(C)[C@H](CS(C)(=O)=O)/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C28H29Cl2FN4O4S2/c1-18(2)26(17-40(3,36)37)32-28(34-41(38,39)22-14-10-20(30)11-15-22)25-16-27(23-6-4-5-7-24(23)31)35(33-25)21-12-8-19(29)9-13-21/h4-15,18,26-27H,16-17H2,1-3H3,(H,32,34)/t26-,27+/m0/s1
InChIKeyRAYVRHIINOKABN-RRPNLBNLSA-N
XLogP5.89
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 55.89
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

(2S)-2-[[[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764338
(2S)-2-[[[2,3-bis(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764011
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-(2-methylsulfanylethyl)-3-phenyl-3,4-dihydropyrazole-5-carboximidamide
CID 123544776
(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
CID 86764336
(2S)-2-[[[2-(4-chlorophenyl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
CID 86764337
2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 68692319
N-(4-chlorophenyl)sulfonyl-2-(2,4-difluorophenyl)-3-phenyl-N'-propyl-3,4-dihydropyrazole-5-carboximidamide
CID 123930196
[2-(4-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82072730
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
4-[3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 16832268
3-(furan-2-yl)-2-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 127041578
(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 (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide?
The IUPAC name of (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide (CID 118426257) is (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide.
What is the SMILES notation for (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide?
The canonical SMILES for (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide is CC(C)[C@H](CS(C)(=O)=O)/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2F)C1.
What is the InChIKey of (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide?
The InChIKey is RAYVRHIINOKABN-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O4S2/c1-18(2)26(17-40(3,36)37)32-28(34-41(38,39)22-14-10-20(30)11-15-22)25-16-27(23-6-4-5-7-24(23)31)35(33-25)21-12-8-19(29)9-13-21/h4-15,18,26-27H,16-17H2,1-3H3,(H,32,34)/t26-,27+/m0/s1.
What are the key properties of (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide?
(3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide has a molecular weight of 639.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-N'-[(2R)-3-methyl-1-methylsulfonylbutan-2-yl]-3,4-dihydropyrazole-5-carboximidamide is sourced from PubChem (CID 118426257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).