(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide

C26H25ClFN5O4S2 — CID 174107345

IUPAC(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)[C@@H]1CCN(C(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(F)cc3)=N2)C1
InChIInChI=1S/C26H25ClFN5O4S2/c27-20-8-12-22(13-9-20)39(36,37)31-26(32-15-14-23(16-32)38(29,34)35)33-17-24(18-4-2-1-3-5-18)25(30-33)19-6-10-21(28)11-7-19/h1-13,23-24H,14-17H2,(H2,29,34,35)/t23-,24+/m1/s1
InChIKeyBIXUGPVJTHNAMI-RPWUZVMVSA-N
MW590.10 g/mol
LogP3.39
Rot. Bonds5

About (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide

(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide (PubChem CID 174107345) has the molecular formula C26H25ClFN5O4S2 and a molecular weight of 590.10 g/mol. Its IUPAC name is (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide
PubChem CID174107345
Molecular FormulaC26H25ClFN5O4S2
Molecular Weight590.10 g/mol
Exact Mass589.10
IUPAC Name(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide
SMILESNS(=O)(=O)[C@@H]1CCN(C(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(F)cc3)=N2)C1
InChIInChI=1S/C26H25ClFN5O4S2/c27-20-8-12-22(13-9-20)39(36,37)31-26(32-15-14-23(16-32)38(29,34)35)33-17-24(18-4-2-1-3-5-18)25(30-33)19-6-10-21(28)11-7-19/h1-13,23-24H,14-17H2,(H2,29,34,35)/t23-,24+/m1/s1
InChIKeyBIXUGPVJTHNAMI-RPWUZVMVSA-N
XLogP3.39
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 53.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide?
The IUPAC name of (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide (CID 174107345) is (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide.
What is the SMILES notation for (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide?
The canonical SMILES for (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide is NS(=O)(=O)[C@@H]1CCN(C(=NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(F)cc3)=N2)C1.
What is the InChIKey of (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide?
The InChIKey is BIXUGPVJTHNAMI-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25ClFN5O4S2/c27-20-8-12-22(13-9-20)39(36,37)31-26(32-15-14-23(16-32)38(29,34)35)33-17-24(18-4-2-1-3-5-18)25(30-33)19-6-10-21(28)11-7-19/h1-13,23-24H,14-17H2,(H2,29,34,35)/t23-,24+/m1/s1.
What are the key properties of (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide?
(3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide has a molecular weight of 590.10 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[N-(4-chlorophenyl)sulfonyl-C-[(4R)-5-(4-fluorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 174107345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).