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

C21H19NO5S — CID 1118219

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKeyOHMIHTVYDBCNFQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.79
Rot. Bonds7

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

2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 1118219) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID1118219
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKeyOHMIHTVYDBCNFQ-UHFFFAOYSA-N
XLogP3.79
TPSA83.91 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 1118219) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is OHMIHTVYDBCNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.79, 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]benzoic acid is sourced from PubChem (CID 1118219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).