[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C19H19ClF2N2O6S2 — CID 2430501

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H19ClF2N2O6S2/c1-11(25)17(24-32(28,29)15-8-2-12(20)3-9-15)18(27)30-10-16(26)23-13-4-6-14(7-5-13)31-19(21)22/h2-9,11,17,19,24-25H,10H2,1H3,(H,23,26)/t11-,17-/m1/s1
InChIKeyDHLUEOUWTDOUAN-PIGZYNQJSA-N
MW508.95 g/mol
LogP2.86
Rot. Bonds10

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 2430501) has the molecular formula C19H19ClF2N2O6S2 and a molecular weight of 508.95 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID2430501
Molecular FormulaC19H19ClF2N2O6S2
Molecular Weight508.95 g/mol
Exact Mass508.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H19ClF2N2O6S2/c1-11(25)17(24-32(28,29)15-8-2-12(20)3-9-15)18(27)30-10-16(26)23-13-4-6-14(7-5-13)31-19(21)22/h2-9,11,17,19,24-25H,10H2,1H3,(H,23,26)/t11-,17-/m1/s1
InChIKeyDHLUEOUWTDOUAN-PIGZYNQJSA-N
XLogP2.86
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867019
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[2-(4-chloroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324744
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2448249
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430695
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518454
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 41187847
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512532
[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 2430501) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is DHLUEOUWTDOUAN-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H19ClF2N2O6S2/c1-11(25)17(24-32(28,29)15-8-2-12(20)3-9-15)18(27)30-10-16(26)23-13-4-6-14(7-5-13)31-19(21)22/h2-9,11,17,19,24-25H,10H2,1H3,(H,23,26)/t11-,17-/m1/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 508.95 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 2430501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).