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

C21H19NO5S — CID 70053519

IUPAC2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2Cc2ccccc2)cc1
InChIInChI=1S/C21H19NO5S/c1-27-16-10-12-17(13-11-16)28(25,26)22-20-9-5-8-18(21(23)24)19(20)14-15-6-3-2-4-7-15/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyQDIKAPXTYVJQEP-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.79
Rot. Bonds7

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

2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 70053519) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID70053519
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2Cc2ccccc2)cc1
InChIInChI=1S/C21H19NO5S/c1-27-16-10-12-17(13-11-16)28(25,26)22-20-9-5-8-18(21(23)24)19(20)14-15-6-3-2-4-7-15/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyQDIKAPXTYVJQEP-UHFFFAOYSA-N
XLogP3.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-acetylphenyl)phenyl]-4-methoxybenzenesulfonamide
CID 58597404
N-[2-(aminomethyl)-3-fluorophenyl]-4-methoxybenzenesulfonamide
CID 43580855
N-[2-[(4-methoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294862
2-(benzenesulfonamido)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126414109
ethyl 4-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 17311460
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659831
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
N-(2-benzoyl-5-bromophenyl)-4-methoxybenzenesulfonamide
CID 11212994
2-(4-methoxyphenyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 38011386
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
4-methoxy-N-[2-(4-phenylmethoxyphenyl)-1,3-benzoxazol-4-yl]benzenesulfonamide
CID 10206426

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 70053519) is 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is QDIKAPXTYVJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-16-10-12-17(13-11-16)28(25,26)22-20-9-5-8-18(21(23)24)19(20)14-15-6-3-2-4-7-15/h2-13,22H,14H2,1H3,(H,23,24).
What are the key properties of 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 70053519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).