2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid

C21H19NO4S — CID 20505965

IUPAC2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1C(=O)O
InChIInChI=1S/C21H19NO4S/c1-14-8-13-19(15(2)20(14)21(23)24)27(25,26)22-18-11-9-17(10-12-18)16-6-4-3-5-7-16/h3-13,22H,1-2H3,(H,23,24)
InChIKeyYFESNLNGOILSFI-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.47
Rot. Bonds5

About 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid

2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid (PubChem CID 20505965) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid
PubChem CID20505965
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1C(=O)O
InChIInChI=1S/C21H19NO4S/c1-14-8-13-19(15(2)20(14)21(23)24)27(25,26)22-18-11-9-17(10-12-18)16-6-4-3-5-7-16/h3-13,22H,1-2H3,(H,23,24)
InChIKeyYFESNLNGOILSFI-UHFFFAOYSA-N
XLogP4.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-N-(4-phenylphenyl)benzenesulfonamide
CID 925055
2,6-dimethyl-3-sulfamoylbenzoic acid
CID 68677835
2-methyl-3-[(4-pyrimidin-5-ylphenyl)sulfamoyl]benzoic acid
CID 167764712
1-N,2-N-bis(4-methylphenyl)benzene-1,2-disulfonamide
CID 23387080
3-[(4-bromophenyl)sulfamoyl]-2-methylbenzoic acid
CID 63743640
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
2-methyl-5-[(4-naphthalen-2-ylphenyl)sulfamoyl]benzoic acid
CID 58937102
N-[4-[(4-phenylphenyl)sulfamoyl]naphthalen-1-yl]benzamide
CID 59656404
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783
N,4-dimethyl-3-(phenylsulfamoyl)benzamide
CID 3894784

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid (CID 20505965) is 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid?
The InChIKey is YFESNLNGOILSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-14-8-13-19(15(2)20(14)21(23)24)27(25,26)22-18-11-9-17(10-12-18)16-6-4-3-5-7-16/h3-13,22H,1-2H3,(H,23,24).
What are the key properties of 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid?
2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid has a molecular weight of 381.45 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[(4-phenylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 20505965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).