[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C22H25ClN2O6S — CID 27361268

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C
InChIInChI=1S/C22H25ClN2O6S/c1-13-8-9-17(10-14(13)2)32(29,30)25-12-16(26)11-20(25)22(28)31-15(3)21(27)24-19-7-5-4-6-18(19)23/h4-10,15-16,20,26H,11-12H2,1-3H3,(H,24,27)/t15-,16+,20-/m0/s1
InChIKeyGVIGZBHDOLOBFV-YRNRMSPPSA-N
MW480.97 g/mol
LogP2.65
Rot. Bonds6

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 27361268) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID27361268
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C
InChIInChI=1S/C22H25ClN2O6S/c1-13-8-9-17(10-14(13)2)32(29,30)25-12-16(26)11-20(25)22(28)31-15(3)21(27)24-19-7-5-4-6-18(19)23/h4-10,15-16,20,26H,11-12H2,1-3H3,(H,24,27)/t15-,16+,20-/m0/s1
InChIKeyGVIGZBHDOLOBFV-YRNRMSPPSA-N
XLogP2.65
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937636
[1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926821
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 51672474
[1-oxo-1-(propylamino)propan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55937769
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926728
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307673
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307719
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
(2-bromophenyl)methyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307644

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 27361268) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1C.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GVIGZBHDOLOBFV-YRNRMSPPSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-13-8-9-17(10-14(13)2)32(29,30)25-12-16(26)11-20(25)22(28)31-15(3)21(27)24-19-7-5-4-6-18(19)23/h4-10,15-16,20,26H,11-12H2,1-3H3,(H,24,27)/t15-,16+,20-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 480.97 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (2S,4R)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 27361268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).