2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid

C22H20ClNO5S — CID 70052484

IUPAC2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2c(C(=O)O)ccc(Cl)c2C)c(Cc2ccccc2)c1
InChIInChI=1S/C22H20ClNO5S/c1-14-19(23)10-9-18(22(25)26)21(14)24-30(27,28)20-11-8-17(29-2)13-16(20)12-15-6-4-3-5-7-15/h3-11,13,24H,12H2,1-2H3,(H,25,26)
InChIKeyBRJBAPFILGAWFC-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.75
Rot. Bonds7

About 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid

2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid (PubChem CID 70052484) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
PubChem CID70052484
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2c(C(=O)O)ccc(Cl)c2C)c(Cc2ccccc2)c1
InChIInChI=1S/C22H20ClNO5S/c1-14-19(23)10-9-18(22(25)26)21(14)24-30(27,28)20-11-8-17(29-2)13-16(20)12-15-6-4-3-5-7-15/h3-11,13,24H,12H2,1-2H3,(H,25,26)
InChIKeyBRJBAPFILGAWFC-UHFFFAOYSA-N
XLogP4.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 70055930
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
N-(2-benzylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22204397
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919
2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70053519
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
2,4-dichloro-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 992252
2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid
CID 142652246
2-fluoro-4-[(5-methoxy-2-methylphenyl)sulfonylamino]benzoic acid
CID 166229174
methyl 5-[3-benzyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566236
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
2-benzyl-N-(3,4-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 70117489

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid (CID 70052484) is 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid is COc1ccc(S(=O)(=O)Nc2c(C(=O)O)ccc(Cl)c2C)c(Cc2ccccc2)c1.
What is the InChIKey of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
The InChIKey is BRJBAPFILGAWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-14-19(23)10-9-18(22(25)26)21(14)24-30(27,28)20-11-8-17(29-2)13-16(20)12-15-6-4-3-5-7-15/h3-11,13,24H,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid has a molecular weight of 445.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid is sourced from PubChem (CID 70052484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).