4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid

C21H19NO5S — CID 44669169

IUPAC4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C21H19NO5S/c1-27-19-10-6-16(7-11-19)17-8-12-20(13-9-17)28(25,26)22-14-15-2-4-18(5-3-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyQVOYNMQWWYYZBY-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.54
Rot. Bonds7

About 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid

4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 44669169) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID44669169
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C21H19NO5S/c1-27-19-10-6-16(7-11-19)17-8-12-20(13-9-17)28(25,26)22-14-15-2-4-18(5-3-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeyQVOYNMQWWYYZBY-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid (CID 44669169) is 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid is COc1ccc(-c2ccc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is QVOYNMQWWYYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-19-10-6-16(7-11-19)17-8-12-20(13-9-17)28(25,26)22-14-15-2-4-18(5-3-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24).
What are the key properties of 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid?
4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-methoxyphenyl)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 44669169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).