methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate

C15H21ClN2O4S — CID 124687158

IUPACmethyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)cc1Cl
InChIInChI=1S/C15H21ClN2O4S/c1-22-15(19)12-7-6-11(8-13(12)16)23(20,21)18-14-5-3-2-4-10(14)9-17/h6-8,10,14,18H,2-5,9,17H2,1H3/t10-,14+/m0/s1
InChIKeyOIYKOVVFMSUXIJ-IINYFYTJSA-N
MW360.86 g/mol
LogP1.92
Rot. Bonds5

About methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate

methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate (PubChem CID 124687158) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
PubChem CID124687158
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)cc1Cl
InChIInChI=1S/C15H21ClN2O4S/c1-22-15(19)12-7-6-11(8-13(12)16)23(20,21)18-14-5-3-2-4-10(14)9-17/h6-8,10,14,18H,2-5,9,17H2,1H3/t10-,14+/m0/s1
InChIKeyOIYKOVVFMSUXIJ-IINYFYTJSA-N
XLogP1.92
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate with MolForge

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Related Compounds

methyl 4-[[2-(aminomethyl)cyclohexyl]sulfamoyl]-2-methoxybenzoate
CID 120711172
dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119986267
N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120711169
methyl 4-[(4-aminocyclohexyl)sulfamoyl]-2-chlorobenzoate;hydrochloride
CID 119043406
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 120724810
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 124690418
N-[2-(aminomethyl)cyclohexyl]-2-chloro-5-methoxybenzenesulfonamide
CID 119986168
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
N-[2-(aminomethyl)cyclopentyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 119985790
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylbenzenesulfonamide
CID 119986184

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate (CID 124687158) is methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate is COC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2CN)cc1Cl.
What is the InChIKey of methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate?
The InChIKey is OIYKOVVFMSUXIJ-IINYFYTJSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-22-15(19)12-7-6-11(8-13(12)16)23(20,21)18-14-5-3-2-4-10(14)9-17/h6-8,10,14,18H,2-5,9,17H2,1H3/t10-,14+/m0/s1.
What are the key properties of methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate?
methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate has a molecular weight of 360.86 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 124687158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).