methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate

C15H22N2O4S — CID 119970801

IUPACmethyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC1CCC(N)CC1
InChIInChI=1S/C15H22N2O4S/c1-21-15(18)14-5-3-2-4-11(14)10-22(19,20)17-13-8-6-12(16)7-9-13/h2-5,12-13,17H,6-10,16H2,1H3
InChIKeyFHHQUDVJTZOMOE-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.16
Rot. Bonds5

About methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate

methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate (PubChem CID 119970801) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
PubChem CID119970801
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC1CCC(N)CC1
InChIInChI=1S/C15H22N2O4S/c1-21-15(18)14-5-3-2-4-11(14)10-22(19,20)17-13-8-6-12(16)7-9-13/h2-5,12-13,17H,6-10,16H2,1H3
InChIKeyFHHQUDVJTZOMOE-UHFFFAOYSA-N
XLogP1.16
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(aminomethyl)cyclopentyl]sulfamoylmethyl]benzoate
CID 119985769
methyl 2-[[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]sulfamoylmethyl]benzoate
CID 91651763
methyl 2-[(3-methylpiperidin-4-yl)sulfamoylmethyl]benzoate
CID 120724964
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(2-amino-2-ethylbutyl)sulfamoylmethyl]benzoate
CID 119989981
methyl 2-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate;hydrochloride
CID 120722252
methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
CID 141166082
methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
CID 87984912
2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 80714277
N-(4-aminocyclohexyl)-2-ethylbenzenesulfonamide
CID 120708205
methyl 4-[(4-aminocyclohexyl)sulfamoyl]-2-chlorobenzoate;hydrochloride
CID 119043406
methyl 2-(2,3-dihydro-1H-isoindol-5-ylmethylsulfamoylmethyl)benzoate
CID 120724118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate (CID 119970801) is methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)NC1CCC(N)CC1.
What is the InChIKey of methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate?
The InChIKey is FHHQUDVJTZOMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-21-15(18)14-5-3-2-4-11(14)10-22(19,20)17-13-8-6-12(16)7-9-13/h2-5,12-13,17H,6-10,16H2,1H3.
What are the key properties of methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate?
methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate has a molecular weight of 326.42 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminocyclohexyl)sulfamoylmethyl]benzoate is sourced from PubChem (CID 119970801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).