methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate

C15H21ClN2O4S — CID 119043375

IUPACmethyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2(N)CCCCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O4S/c1-22-14(19)12-6-5-11(9-13(12)16)23(20,21)18-10-15(17)7-3-2-4-8-15/h5-6,9,18H,2-4,7-8,10,17H2,1H3
InChIKeyKGBBZSCQQIPIJN-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate

methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate (PubChem CID 119043375) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate
PubChem CID119043375
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC2(N)CCCCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O4S/c1-22-14(19)12-6-5-11(9-13(12)16)23(20,21)18-10-15(17)7-3-2-4-8-15/h5-6,9,18H,2-4,7-8,10,17H2,1H3
InChIKeyKGBBZSCQQIPIJN-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]benzoate;hydrochloride
CID 119958825
5-[(1-aminocyclohexyl)methylsulfamoyl]-2-methoxybenzamide
CID 119958906
N-[(1-aminocycloheptyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 43598256
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
N-[(1-aminocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 43598226
N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71757234
methyl 4-[[(2R)-2-amino-2-phenylethyl]sulfamoyl]-2-chlorobenzoate
CID 124687144
2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
CID 107090178
N-[(1-aminocycloheptyl)methyl]-3,5-dimethylbenzenesulfonamide
CID 60776396
4-N-[(1-aminocycloheptyl)methyl]-1-N,2-dimethylbenzene-1,4-disulfonamide
CID 120875665
methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
CID 124687158
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate (CID 119043375) is methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate is COC(=O)c1ccc(S(=O)(=O)NCC2(N)CCCCC2)cc1Cl.
What is the InChIKey of methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate?
The InChIKey is KGBBZSCQQIPIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-22-14(19)12-6-5-11(9-13(12)16)23(20,21)18-10-15(17)7-3-2-4-8-15/h5-6,9,18H,2-4,7-8,10,17H2,1H3.
What are the key properties of methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate?
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate has a molecular weight of 360.86 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 119043375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).