[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C25H21Cl3N2O7S — CID 98418843

IUPAC[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C25H21Cl3N2O7S/c26-15-6-9-23(37-17-4-2-1-3-5-17)21(10-15)29-24(32)14-36-25(33)22-11-16(31)13-30(22)38(34,35)18-7-8-19(27)20(28)12-18/h1-10,12,16,22,31H,11,13-14H2,(H,29,32)/t16-,22+/m0/s1
InChIKeySDGNSDUXECTKEA-KSFYIVLOSA-N
MW599.88 g/mol
LogP4.74
Rot. Bonds8

About [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 98418843) has the molecular formula C25H21Cl3N2O7S and a molecular weight of 599.88 g/mol. Its IUPAC name is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID98418843
Molecular FormulaC25H21Cl3N2O7S
Molecular Weight599.88 g/mol
Exact Mass598.01
IUPAC Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C25H21Cl3N2O7S/c26-15-6-9-23(37-17-4-2-1-3-5-17)21(10-15)29-24(32)14-36-25(33)22-11-16(31)13-30(22)38(34,35)18-7-8-19(27)20(28)12-18/h1-10,12,16,22,31H,11,13-14H2,(H,29,32)/t16-,22+/m0/s1
InChIKeySDGNSDUXECTKEA-KSFYIVLOSA-N
XLogP4.74
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.88
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3437214
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 97289162
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 42966853
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] (2S,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 98418846
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] (2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41255621
N-(5-chloro-2-phenoxyphenyl)-2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetamide
CID 21380449
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926815
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 4015955
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 98418843) is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is SDGNSDUXECTKEA-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H21Cl3N2O7S/c26-15-6-9-23(37-17-4-2-1-3-5-17)21(10-15)29-24(32)14-36-25(33)22-11-16(31)13-30(22)38(34,35)18-7-8-19(27)20(28)12-18/h1-10,12,16,22,31H,11,13-14H2,(H,29,32)/t16-,22+/m0/s1.
What are the key properties of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 599.88 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] (2R,4S)-1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 98418843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).