[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate

C20H21NO5S — CID 2380279

IUPAC[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(O[C@H]1CCCCC1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c22-18-11-4-5-12-19(18)26-20(23)16-9-6-10-17(13-16)27(24,25)21-14-15-7-2-1-3-8-15/h1-3,6-10,13,19,21H,4-5,11-12,14H2/t19-/m0/s1
InChIKeyXBINXVXVLKRVNM-IBGZPJMESA-N
MW387.46 g/mol
LogP2.83
Rot. Bonds6

About [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate

[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 2380279) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
PubChem CID2380279
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(O[C@H]1CCCCC1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c22-18-11-4-5-12-19(18)26-20(23)16-9-6-10-17(13-16)27(24,25)21-14-15-7-2-1-3-8-15/h1-3,6-10,13,19,21H,4-5,11-12,14H2/t19-/m0/s1
InChIKeyXBINXVXVLKRVNM-IBGZPJMESA-N
XLogP2.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 3-(benzylsulfamoyl)benzoate
CID 7666483
(2-oxocycloheptyl) benzoate
CID 12723134
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
3-(benzylsulfamoyl)-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404478
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
[(1R)-2-oxocyclohexyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 8663385
1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate (CID 2380279) is [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate is O=C(O[C@H]1CCCCC1=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is XBINXVXVLKRVNM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO5S/c22-18-11-4-5-12-19(18)26-20(23)16-9-6-10-17(13-16)27(24,25)21-14-15-7-2-1-3-8-15/h1-3,6-10,13,19,21H,4-5,11-12,14H2/t19-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate?
[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2380279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).