[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate

C25H30ClN3O7S — CID 98395159

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H30ClN3O7S/c1-34-22-8-7-18(25(31)36-17-24(30)27-16-21-6-3-13-35-21)14-23(22)37(32,33)29-11-9-28(10-12-29)20-5-2-4-19(26)15-20/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3,(H,27,30)/t21-/m1/s1
InChIKeyOJFIUMWPXQVFPW-OAQYLSRUSA-N
MW552.05 g/mol
LogP2.31
Rot. Bonds9

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate (PubChem CID 98395159) has the molecular formula C25H30ClN3O7S and a molecular weight of 552.05 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
PubChem CID98395159
Molecular FormulaC25H30ClN3O7S
Molecular Weight552.05 g/mol
Exact Mass551.15
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H30ClN3O7S/c1-34-22-8-7-18(25(31)36-17-24(30)27-16-21-6-3-13-35-21)14-23(22)37(32,33)29-11-9-28(10-12-29)20-5-2-4-19(26)15-20/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3,(H,27,30)/t21-/m1/s1
InChIKeyOJFIUMWPXQVFPW-OAQYLSRUSA-N
XLogP2.31
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975530
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
2-(4-chloro-2-morpholin-4-ylsulfonylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30146041
4-methoxy-3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 18892278
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499672
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 40556056
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate (CID 98395159) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
The InChIKey is OJFIUMWPXQVFPW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30ClN3O7S/c1-34-22-8-7-18(25(31)36-17-24(30)27-16-21-6-3-13-35-21)14-23(22)37(32,33)29-11-9-28(10-12-29)20-5-2-4-19(26)15-20/h2,4-5,7-8,14-15,21H,3,6,9-13,16-17H2,1H3,(H,27,30)/t21-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate has a molecular weight of 552.05 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methoxybenzoate is sourced from PubChem (CID 98395159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).