[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

C21H20N4O5S — CID 55377488

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cncn2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H20N4O5S/c26-20(16-5-9-19(10-6-16)31(28,29)24-11-1-2-12-24)13-30-21(27)17-3-7-18(8-4-17)25-15-22-14-23-25/h3-10,14-15H,1-2,11-13H2
InChIKeyDSPXADULZSXNKS-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.09
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 55377488) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID55377488
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cncn2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H20N4O5S/c26-20(16-5-9-19(10-6-16)31(28,29)24-11-1-2-12-24)13-30-21(27)17-3-7-18(8-4-17)25-15-22-14-23-25/h3-10,14-15H,1-2,11-13H2
InChIKeyDSPXADULZSXNKS-UHFFFAOYSA-N
XLogP2.09
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7783940
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774413
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 55377488) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cncn2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is DSPXADULZSXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c26-20(16-5-9-19(10-6-16)31(28,29)24-11-1-2-12-24)13-30-21(27)17-3-7-18(8-4-17)25-15-22-14-23-25/h3-10,14-15H,1-2,11-13H2.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 440.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 55377488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).