[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

C17H20ClNO5S — CID 7902202

IUPAC[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H20ClNO5S/c18-14-8-7-12(25(22,23)19-9-3-4-10-19)11-13(14)17(21)24-16-6-2-1-5-15(16)20/h7-8,11,16H,1-6,9-10H2/t16-/m1/s1
InChIKeyAELGJRVLNSERAG-MRXNPFEDSA-N
MW385.87 g/mol
LogP2.79
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7902202) has the molecular formula C17H20ClNO5S and a molecular weight of 385.87 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7902202
Molecular FormulaC17H20ClNO5S
Molecular Weight385.87 g/mol
Exact Mass385.08
IUPAC Name[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(O[C@@H]1CCCCC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H20ClNO5S/c18-14-8-7-12(25(22,23)19-9-3-4-10-19)11-13(14)17(21)24-16-6-2-1-5-15(16)20/h7-8,11,16H,1-6,9-10H2/t16-/m1/s1
InChIKeyAELGJRVLNSERAG-MRXNPFEDSA-N
XLogP2.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4044670
[(1S)-2-oxocyclopentyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2676935
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
[(1R)-2-oxocyclopentyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2679723
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55321654
5-(azepan-1-ylsulfonyl)-2-chloro-N-cyclopentylbenzamide
CID 46387464
(4-fluorophenyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2339639
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 7902202) is [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is O=C(O[C@@H]1CCCCC1=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is AELGJRVLNSERAG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20ClNO5S/c18-14-8-7-12(25(22,23)19-9-3-4-10-19)11-13(14)17(21)24-16-6-2-1-5-15(16)20/h7-8,11,16H,1-6,9-10H2/t16-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 385.87 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7902202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).