methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate

C16H14N2O4S — CID 49186745

IUPACmethyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1S(=O)(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H14N2O4S/c1-11-5-3-8-14(15(11)16(19)22-2)23(20,21)18-13-7-4-6-12(9-13)10-17/h3-9,18H,1-2H3
InChIKeyFOMCUGTUNBAPRU-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate

methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate (PubChem CID 49186745) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
PubChem CID49186745
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1S(=O)(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H14N2O4S/c1-11-5-3-8-14(15(11)16(19)22-2)23(20,21)18-13-7-4-6-12(9-13)10-17/h3-9,18H,1-2H3
InChIKeyFOMCUGTUNBAPRU-UHFFFAOYSA-N
XLogP2.45
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
CID 49189851
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2,5-dibromo-N-(3-cyanophenyl)-4-methylbenzenesulfonamide
CID 80711667
2-amino-N-(3-cyanophenyl)-6-methylbenzenesulfonamide
CID 43452384
N-(3-cyanophenyl)-2-methoxy-4-propan-2-ylbenzenesulfonamide
CID 110758453
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
4-amino-N-(3-cyanophenyl)-2-methoxybenzenesulfonamide
CID 43257540
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
4-amino-N-(3-cyanophenyl)-2,6-dimethylbenzenesulfonamide
CID 79556049
methyl 2-[4-[(3-cyanophenyl)sulfamoyl]-2-methylphenoxy]acetate
CID 100814404
N-(3-cyanophenyl)-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 46345289
3-amino-N-(3-cyanophenyl)-2,6-dimethylbenzenesulfonamide
CID 43257536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate (CID 49186745) is methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1S(=O)(=O)Nc1cccc(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate?
The InChIKey is FOMCUGTUNBAPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-11-5-3-8-14(15(11)16(19)22-2)23(20,21)18-13-7-4-6-12(9-13)10-17/h3-9,18H,1-2H3.
What are the key properties of methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate?
methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate has a molecular weight of 330.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate is sourced from PubChem (CID 49186745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).