[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C21H24N2O7S2 — CID 55316963

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O7S2/c1-16-4-8-18(9-5-16)31(26,27)22-14-21(25)30-15-20(24)17-6-10-19(11-7-17)32(28,29)23-12-2-3-13-23/h4-11,22H,2-3,12-15H2,1H3
InChIKeyDYWMEWDXQDEWAF-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.48
Rot. Bonds9

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 55316963) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID55316963
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O7S2/c1-16-4-8-18(9-5-16)31(26,27)22-14-21(25)30-15-20(24)17-6-10-19(11-7-17)32(28,29)23-12-2-3-13-23/h4-11,22H,2-3,12-15H2,1H3
InChIKeyDYWMEWDXQDEWAF-UHFFFAOYSA-N
XLogP1.48
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824134
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-(azetidin-1-yl)-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 166220509
N-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]acetamide
CID 55365065
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 55316963) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is DYWMEWDXQDEWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c1-16-4-8-18(9-5-16)31(26,27)22-14-21(25)30-15-20(24)17-6-10-19(11-7-17)32(28,29)23-12-2-3-13-23/h4-11,22H,2-3,12-15H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 480.56 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55316963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).