[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C22H27ClN2O5S2 — CID 41101684

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C22H27ClN2O5S2/c1-16(2)25(18-7-5-4-6-8-18)21(26)15-30-22(27)20(13-14-31-3)24-32(28,29)19-11-9-17(23)10-12-19/h4-12,16,20,24H,13-15H2,1-3H3/t20-/m1/s1
InChIKeyHUKLIPVYSYFAIB-HXUWFJFHSA-N
MW499.05 g/mol
LogP3.72
Rot. Bonds11

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 41101684) has the molecular formula C22H27ClN2O5S2 and a molecular weight of 499.05 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID41101684
Molecular FormulaC22H27ClN2O5S2
Molecular Weight499.05 g/mol
Exact Mass498.10
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C22H27ClN2O5S2/c1-16(2)25(18-7-5-4-6-8-18)21(26)15-30-22(27)20(13-14-31-3)24-32(28,29)19-11-9-17(23)10-12-19/h4-12,16,20,24H,13-15H2,1-3H3/t20-/m1/s1
InChIKeyHUKLIPVYSYFAIB-HXUWFJFHSA-N
XLogP3.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.05
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4002334
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 41101684) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(c1ccccc1)C(C)C.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is HUKLIPVYSYFAIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN2O5S2/c1-16(2)25(18-7-5-4-6-8-18)21(26)15-30-22(27)20(13-14-31-3)24-32(28,29)19-11-9-17(23)10-12-19/h4-12,16,20,24H,13-15H2,1-3H3/t20-/m1/s1.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 499.05 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 41101684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).