(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide

C25H26ClFN6O4S2 — CID 169235556

IUPAC(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESC[C@H](C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1)NS(N)(=O)=O
InChIInChI=1S/C25H26ClFN6O4S2/c1-17(31-39(28,36)37)15-29-25(32-38(34,35)22-13-9-20(26)10-14-22)33-16-23(18-5-3-2-4-6-18)24(30-33)19-7-11-21(27)12-8-19/h2-14,17,23,31H,15-16H2,1H3,(H,29,32)(H2,28,36,37)/t17-,23-/m1/s1
InChIKeyRNNOUUAIGXBWGT-UZUQRXQVSA-N
MW593.11 g/mol
LogP2.80
Rot. Bonds8

About (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide

(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235556) has the molecular formula C25H26ClFN6O4S2 and a molecular weight of 593.11 g/mol. Its IUPAC name is (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
PubChem CID169235556
Molecular FormulaC25H26ClFN6O4S2
Molecular Weight593.11 g/mol
Exact Mass592.11
IUPAC Name(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
SMILESC[C@H](C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1)NS(N)(=O)=O
InChIInChI=1S/C25H26ClFN6O4S2/c1-17(31-39(28,36)37)15-29-25(32-38(34,35)22-13-9-20(26)10-14-22)33-16-23(18-5-3-2-4-6-18)24(30-33)19-7-11-21(27)12-8-19/h2-14,17,23,31H,15-16H2,1H3,(H,29,32)(H2,28,36,37)/t17-,23-/m1/s1
InChIKeyRNNOUUAIGXBWGT-UZUQRXQVSA-N
XLogP2.80
TPSA146.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.11
LogP ≤ 52.80
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide (CID 169235556) is (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide is C[C@H](C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(F)cc2)=N1)NS(N)(=O)=O.
What is the InChIKey of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is RNNOUUAIGXBWGT-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H26ClFN6O4S2/c1-17(31-39(28,36)37)15-29-25(32-38(34,35)22-13-9-20(26)10-14-22)33-16-23(18-5-3-2-4-6-18)24(30-33)19-7-11-21(27)12-8-19/h2-14,17,23,31H,15-16H2,1H3,(H,29,32)(H2,28,36,37)/t17-,23-/m1/s1.
What are the key properties of (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?
(4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 593.11 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chlorophenyl)sulfonyl-5-(4-fluorophenyl)-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).