[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C17H20ClNO6S — CID 2120682

IUPAC[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H20ClNO6S/c18-13-6-5-12(16(20)25-14-7-10-24-17(14)21)11-15(13)26(22,23)19-8-3-1-2-4-9-19/h5-6,11,14H,1-4,7-10H2/t14-/m0/s1
InChIKeyHQESTJHDJOEQFV-AWEZNQCLSA-N
MW401.87 g/mol
LogP2.38
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 2120682) has the molecular formula C17H20ClNO6S and a molecular weight of 401.87 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID2120682
Molecular FormulaC17H20ClNO6S
Molecular Weight401.87 g/mol
Exact Mass401.07
IUPAC Name[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESO=C(O[C@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H20ClNO6S/c18-13-6-5-12(16(20)25-14-7-10-24-17(14)21)11-15(13)26(22,23)19-8-3-1-2-4-9-19/h5-6,11,14H,1-4,7-10H2/t14-/m0/s1
InChIKeyHQESTJHDJOEQFV-AWEZNQCLSA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate with MolForge

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Related Compounds

(2-oxooxolan-3-yl) 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 24687203
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
[(3R)-2-oxooxolan-3-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509169
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 2120682) is [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is O=C(O[C@H]1CCOC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is HQESTJHDJOEQFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20ClNO6S/c18-13-6-5-12(16(20)25-14-7-10-24-17(14)21)11-15(13)26(22,23)19-8-3-1-2-4-9-19/h5-6,11,14H,1-4,7-10H2/t14-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 401.87 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 2120682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).