(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide

C25H25Cl2N5O3S2 — CID 86764336

IUPAC(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)C1)C(N)=O
InChIInChI=1S/C25H25Cl2N5O3S2/c1-15(2)23(24(28)33)29-25(31-37(34,35)19-11-7-17(27)8-12-19)20-14-21(22-4-3-13-36-22)32(30-20)18-9-5-16(26)6-10-18/h3-13,15,21,23H,14H2,1-2H3,(H2,28,33)(H,29,31)/t21-,23+/m1/s1
InChIKeyIWXLQIHFFXGXIM-GGAORHGYSA-N
MW578.55 g/mol
LogP5.25
Rot. Bonds8

About (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide

(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide (PubChem CID 86764336) has the molecular formula C25H25Cl2N5O3S2 and a molecular weight of 578.55 g/mol. Its IUPAC name is (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
PubChem CID86764336
Molecular FormulaC25H25Cl2N5O3S2
Molecular Weight578.55 g/mol
Exact Mass577.08
IUPAC Name(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)C1)C(N)=O
InChIInChI=1S/C25H25Cl2N5O3S2/c1-15(2)23(24(28)33)29-25(31-37(34,35)19-11-7-17(27)8-12-19)20-14-21(22-4-3-13-36-22)32(30-20)18-9-5-16(26)6-10-18/h3-13,15,21,23H,14H2,1-2H3,(H2,28,33)(H,29,31)/t21-,23+/m1/s1
InChIKeyIWXLQIHFFXGXIM-GGAORHGYSA-N
XLogP5.25
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide (CID 86764336) is (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide is CC(C)[C@H](/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)C1)C(N)=O.
What is the InChIKey of (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide?
The InChIKey is IWXLQIHFFXGXIM-GGAORHGYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3S2/c1-15(2)23(24(28)33)29-25(31-37(34,35)19-11-7-17(27)8-12-19)20-14-21(22-4-3-13-36-22)32(30-20)18-9-5-16(26)6-10-18/h3-13,15,21,23H,14H2,1-2H3,(H2,28,33)(H,29,31)/t21-,23+/m1/s1.
What are the key properties of (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide?
(2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide has a molecular weight of 578.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(4-chlorophenyl)sulfonylamino]-[(3R)-2-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 86764336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).