methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate

C16H16ClNO4S — CID 35507003

IUPACmethyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H16ClNO4S/c1-10-7-8-12(16(19)22-3)9-15(10)23(20,21)18-14-6-4-5-13(17)11(14)2/h4-9,18H,1-3H3
InChIKeyKKCGHCGTCMHQPO-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.54
Rot. Bonds4

About methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate

methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 35507003) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
PubChem CID35507003
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C16H16ClNO4S/c1-10-7-8-12(16(19)22-3)9-15(10)23(20,21)18-14-6-4-5-13(17)11(14)2/h4-9,18H,1-3H3
InChIKeyKKCGHCGTCMHQPO-UHFFFAOYSA-N
XLogP3.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]-2-methylbenzoate
CID 35540100
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391
methyl 4-[[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoate
CID 24510134
methyl 4-methyl-3-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 99600303
N-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126414925
methyl 3-[(2-ethoxycarbonylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507362
methyl 3-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4-methylbenzoate
CID 126412706
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507966
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate (CID 35507003) is methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is KKCGHCGTCMHQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-10-7-8-12(16(19)22-3)9-15(10)23(20,21)18-14-6-4-5-13(17)11(14)2/h4-9,18H,1-3H3.
What are the key properties of methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate?
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 353.83 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 35507003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).