methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate

C16H23NO4S — CID 100566433

IUPACmethyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2CCCCC2)ccc1C
InChIInChI=1S/C16H23NO4S/c1-12-8-9-14(10-15(12)16(18)21-2)22(19,20)17-11-13-6-4-3-5-7-13/h8-10,13,17H,3-7,11H2,1-2H3
InChIKeyKCVODTQCWVCSGE-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.64
Rot. Bonds5

About methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate

methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate (PubChem CID 100566433) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
PubChem CID100566433
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC2CCCCC2)ccc1C
InChIInChI=1S/C16H23NO4S/c1-12-8-9-14(10-15(12)16(18)21-2)22(19,20)17-11-13-6-4-3-5-7-13/h8-10,13,17H,3-7,11H2,1-2H3
InChIKeyKCVODTQCWVCSGE-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(cyclohexylmethylsulfamoyl)-2-methylbenzoic acid
CID 43238144
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
5-(cyclohexylmethylsulfamoyl)-2-hydroxybenzoic acid
CID 43091618
4-(cyclohexylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920025
cyclohexylmethyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679136
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119974554
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
4-(aminomethyl)-N-(cyclohexylmethyl)-3-methylbenzenesulfonamide
CID 106919131
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
CID 66004912
methyl 5-(cyclohexylsulfonylmethyl)-2-methylbenzoate
CID 167851587
N-(cyclohexylmethyl)-4-ethylbenzenesulfonamide
CID 3776153

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate?
The IUPAC name of methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate (CID 100566433) is methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)NCC2CCCCC2)ccc1C.
What is the InChIKey of methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate?
The InChIKey is KCVODTQCWVCSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-8-9-14(10-15(12)16(18)21-2)22(19,20)17-11-13-6-4-3-5-7-13/h8-10,13,17H,3-7,11H2,1-2H3.
What are the key properties of methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate?
methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate has a molecular weight of 325.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylmethylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 100566433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).