(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide

C22H21FN2O3S2 — CID 27365111

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide
SMILESCSc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-29-18-13-11-17(12-14-18)24-22(26)20(15-16-7-3-2-4-8-16)25-30(27,28)21-10-6-5-9-19(21)23/h2-14,20,25H,15H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyKXIHLZBWJJWCBT-FQEVSTJZSA-N
MW444.55 g/mol
LogP4.08
Rot. Bonds8

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide (PubChem CID 27365111) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide
PubChem CID27365111
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide
SMILESCSc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H21FN2O3S2/c1-29-18-13-11-17(12-14-18)24-22(26)20(15-16-7-3-2-4-8-16)25-30(27,28)21-10-6-5-9-19(21)23/h2-14,20,25H,15H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyKXIHLZBWJJWCBT-FQEVSTJZSA-N
XLogP4.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide (CID 27365111) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide is CSc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide?
The InChIKey is KXIHLZBWJJWCBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c1-29-18-13-11-17(12-14-18)24-22(26)20(15-16-7-3-2-4-8-16)25-30(27,28)21-10-6-5-9-19(21)23/h2-14,20,25H,15H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide has a molecular weight of 444.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 27365111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).