[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C19H25ClN2O5S — CID 2434592

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H25ClN2O5S/c20-16-8-7-15(13-17(16)28(25,26)22-11-5-6-12-22)19(24)27-14-18(23)21-9-3-1-2-4-10-21/h7-8,13H,1-6,9-12,14H2
InChIKeyXYHFRIWXLOMFMC-UHFFFAOYSA-N
MW428.94 g/mol
LogP2.68
Rot. Bonds5

About [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2434592) has the molecular formula C19H25ClN2O5S and a molecular weight of 428.94 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2434592
Molecular FormulaC19H25ClN2O5S
Molecular Weight428.94 g/mol
Exact Mass428.12
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H25ClN2O5S/c20-16-8-7-15(13-17(16)28(25,26)22-11-5-6-12-22)19(24)27-14-18(23)21-9-3-1-2-4-10-21/h7-8,13H,1-6,9-12,14H2
InChIKeyXYHFRIWXLOMFMC-UHFFFAOYSA-N
XLogP2.68
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4663385
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2114721
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433528
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
[2-(Butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2461830
[2-(Cyclohexylamino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514244
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534754
[2-(Benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550536
[2-(Cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599570
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4622087

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2434592) is [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is XYHFRIWXLOMFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5S/c20-16-8-7-15(13-17(16)28(25,26)22-11-5-6-12-22)19(24)27-14-18(23)21-9-3-1-2-4-10-21/h7-8,13H,1-6,9-12,14H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 428.94 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2434592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).