2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid

C17H16ClNO6S — CID 18615583

IUPAC2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
SMILESCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H16ClNO6S/c1-11-13(18)7-5-8-14(11)19(10-16(20)25-2)26(23,24)15-9-4-3-6-12(15)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGRKHWTZFPFHNPA-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.71
Rot. Bonds6

About 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid

2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid (PubChem CID 18615583) has the molecular formula C17H16ClNO6S and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
PubChem CID18615583
Molecular FormulaC17H16ClNO6S
Molecular Weight397.84 g/mol
Exact Mass397.04
IUPAC Name2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
SMILESCOC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C17H16ClNO6S/c1-11-13(18)7-5-8-14(11)19(10-16(20)25-2)26(23,24)15-9-4-3-6-12(15)17(21)22/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyGRKHWTZFPFHNPA-UHFFFAOYSA-N
XLogP2.71
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 63742310
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-tert-butylacetamide
CID 4200682
ethyl 2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]benzoate
CID 100507054
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7448271
methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate
CID 112828563
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2-methylphenyl)methyl]acetamide
CID 1337995
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
2-(3-chloro-N-(2,5-dichlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 50895797
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126031687

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid (CID 18615583) is 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid is COC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
The InChIKey is GRKHWTZFPFHNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S/c1-11-13(18)7-5-8-14(11)19(10-16(20)25-2)26(23,24)15-9-4-3-6-12(15)17(21)22/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid?
2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid has a molecular weight of 397.84 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 18615583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).