[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C20H21ClN2O6S — CID 2596432

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H21ClN2O6S/c1-28-17-8-7-14(11-18(17)30(26,27)23-9-2-3-10-23)20(25)29-13-19(24)22-16-6-4-5-15(21)12-16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,24)
InChIKeyUVWHUSXKWBZMNI-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.93
Rot. Bonds7

About [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2596432) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2596432
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H21ClN2O6S/c1-28-17-8-7-14(11-18(17)30(26,27)23-9-2-3-10-23)20(25)29-13-19(24)22-16-6-4-5-15(21)12-16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,24)
InChIKeyUVWHUSXKWBZMNI-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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[2-(2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509340
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2596432) is [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is UVWHUSXKWBZMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-28-17-8-7-14(11-18(17)30(26,27)23-9-2-3-10-23)20(25)29-13-19(24)22-16-6-4-5-15(21)12-16/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 452.92 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2596432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).