[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H21ClN2O6S — CID 2715766

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C20H21ClN2O6S/c1-28-18-9-6-15(12-17(18)21)22-19(24)13-29-20(25)14-4-7-16(8-5-14)30(26,27)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeyCZBGTOJLQUECPN-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.93
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2715766) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2715766
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl
InChIInChI=1S/C20H21ClN2O6S/c1-28-18-9-6-15(12-17(18)21)22-19(24)13-29-20(25)14-4-7-16(8-5-14)30(26,27)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeyCZBGTOJLQUECPN-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

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4856785
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
2-(3-chloro-4-methoxyanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824050
[2-(3-chloroanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596432
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2715766) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is CZBGTOJLQUECPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-28-18-9-6-15(12-17(18)21)22-19(24)13-29-20(25)14-4-7-16(8-5-14)30(26,27)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-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-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2715766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).