[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

C20H21ClN2O7S2 — CID 24686144

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H21ClN2O7S2/c1-31(26,27)15-7-8-17(21)18(12-15)22-19(24)13-30-20(25)14-5-4-6-16(11-14)32(28,29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,24)
InChIKeyNORITFZKLZPOQL-UHFFFAOYSA-N
MW500.98 g/mol
LogP2.32
Rot. Bonds7

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 24686144) 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] 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID24686144
Molecular FormulaC20H21ClN2O7S2
Molecular Weight500.98 g/mol
Exact Mass500.05
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H21ClN2O7S2/c1-31(26,27)15-7-8-17(21)18(12-15)22-19(24)13-30-20(25)14-5-4-6-16(11-14)32(28,29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,24)
InChIKeyNORITFZKLZPOQL-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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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate (CID 24686144) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is NORITFZKLZPOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7S2/c1-31(26,27)15-7-8-17(21)18(12-15)22-19(24)13-30-20(25)14-5-4-6-16(11-14)32(28,29)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,22,24).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-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] 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 24686144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).