(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

C19H26N2O5S — CID 2557964

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c22-18(20-11-5-6-12-20)15-26-19(23)16-7-9-17(10-8-16)27(24,25)21-13-3-1-2-4-14-21/h7-10H,1-6,11-15H2
InChIKeyCDDLTSMSRYOOEB-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.03
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2557964) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
PubChem CID2557964
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H26N2O5S/c22-18(20-11-5-6-12-20)15-26-19(23)16-7-9-17(10-8-16)27(24,25)21-13-3-1-2-4-14-21/h7-10H,1-6,11-15H2
InChIKeyCDDLTSMSRYOOEB-UHFFFAOYSA-N
XLogP2.03
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 8705386
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55312799
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate (CID 2557964) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate is O=C(OCC(=O)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is CDDLTSMSRYOOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-18(20-11-5-6-12-20)15-26-19(23)16-7-9-17(10-8-16)27(24,25)21-13-3-1-2-4-14-21/h7-10H,1-6,11-15H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 394.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).