cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate

C17H22N2O5S — CID 46607885

IUPACcyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC#N)cc1S(=O)(=O)NC1CCCCC1C
InChIInChI=1S/C17H22N2O5S/c1-12-5-3-4-6-14(12)19-25(21,22)16-11-13(7-8-15(16)23-2)17(20)24-10-9-18/h7-8,11-12,14,19H,3-6,10H2,1-2H3
InChIKeyXKGPZBFKLTXVAJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.23
Rot. Bonds6

About cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate

cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate (PubChem CID 46607885) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namecyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate
PubChem CID46607885
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namecyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC#N)cc1S(=O)(=O)NC1CCCCC1C
InChIInChI=1S/C17H22N2O5S/c1-12-5-3-4-6-14(12)19-25(21,22)16-11-13(7-8-15(16)23-2)17(20)24-10-9-18/h7-8,11-12,14,19H,3-6,10H2,1-2H3
InChIKeyXKGPZBFKLTXVAJ-UHFFFAOYSA-N
XLogP2.23
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-[[(1R,2S)-2-methylcyclohexyl]sulfamoyl]benzoate
CID 2466564
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321626
4-methoxy-3-[[(1S,2S)-2-methylcyclohexyl]sulfamoyl]-N-prop-2-enylbenzamide
CID 30282957
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate
CID 46607906
5-tert-butyl-2-methoxy-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 39116300
4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 42997848
2,5-dimethoxy-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 768909
5-fluoro-2-methoxy-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 7343981
N-(5-chloro-2-methoxyphenyl)-4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzamide
CID 42997457
N-(4-chloro-2-methoxy-5-methylphenyl)-4-methoxy-3-[[(1S,2S)-2-methylcyclohexyl]sulfamoyl]benzamide
CID 2565157
4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 46644366
2-methoxy-4,5-dimethyl-N-(2-methylcyclohexyl)benzenesulfonamide
CID 2984852

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate?
The IUPAC name of cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate (CID 46607885) is cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate.
What is the SMILES notation for cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate?
The canonical SMILES for cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCC#N)cc1S(=O)(=O)NC1CCCCC1C.
What is the InChIKey of cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate?
The InChIKey is XKGPZBFKLTXVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-5-3-4-6-14(12)19-25(21,22)16-11-13(7-8-15(16)23-2)17(20)24-10-9-18/h7-8,11-12,14,19H,3-6,10H2,1-2H3.
What are the key properties of cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate?
cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate has a molecular weight of 366.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoate is sourced from PubChem (CID 46607885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).