[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H21ClN2O7S2 — CID 2531561

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H21ClN2O7S2/c1-31(26,27)16-8-9-17(21)18(12-16)22-19(24)13-30-20(25)14-4-6-15(7-5-14)32(28,29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeyHPDTXPFAKLMESJ-UHFFFAOYSA-N
MW500.98 g/mol
LogP2.32
Rot. Bonds7

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2531561) has the molecular formula C20H21ClN2O7S2 and a molecular weight of 500.98 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2531561
Molecular FormulaC20H21ClN2O7S2
Molecular Weight500.98 g/mol
Exact Mass500.05
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H21ClN2O7S2/c1-31(26,27)16-8-9-17(21)18(12-16)22-19(24)13-30-20(25)14-4-6-15(7-5-14)32(28,29)23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeyHPDTXPFAKLMESJ-UHFFFAOYSA-N
XLogP2.32
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2079476
[2-(5-Chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432862
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2438292
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 3589136
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 3589422
[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3934416
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 4097006
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 4225125
[2-[5-(Azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate
CID 4828867
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3,5-diaminobenzoate
CID 4836451

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2531561) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HPDTXPFAKLMESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S2/c1-31(26,27)16-8-9-17(21)18(12-16)22-19(24)13-30-20(25)14-4-6-15(7-5-14)32(28,29)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-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 500.98 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2531561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).