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

C22H20ClNO5S — CID 21310919

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)ccc(Cl)c2C)cc1
InChIInChI=1S/C22H20ClNO5S/c1-15-20(23)13-12-19(22(25)26)21(15)24(14-16-6-4-3-5-7-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyRFRWQTKSNXZBKT-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.75
Rot. Bonds7

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid (PubChem CID 21310919) has the molecular formula C22H20ClNO5S and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
PubChem CID21310919
Molecular FormulaC22H20ClNO5S
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)ccc(Cl)c2C)cc1
InChIInChI=1S/C22H20ClNO5S/c1-15-20(23)13-12-19(22(25)26)21(15)24(14-16-6-4-3-5-7-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13H,14H2,1-2H3,(H,25,26)
InChIKeyRFRWQTKSNXZBKT-UHFFFAOYSA-N
XLogP4.75
TPSA83.91 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-propan-2-yloxybenzoic acid
CID 21310910
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(3-hydroxypropoxy)benzoic acid
CID 21310898
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(4-carboxybutoxy)benzoic acid
CID 21310900
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
CID 6968685
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43881457
N,N-dibenzyl-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 22193700
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid (CID 21310919) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)O)ccc(Cl)c2C)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
The InChIKey is RFRWQTKSNXZBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5S/c1-15-20(23)13-12-19(22(25)26)21(15)24(14-16-6-4-3-5-7-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13H,14H2,1-2H3,(H,25,26).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid?
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, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid is sourced from PubChem (CID 21310919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).