4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid

C21H19NO6S — CID 44669135

IUPAC4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19NO6S/c1-27-19-4-2-3-5-20(19)28-17-10-12-18(13-11-17)29(25,26)22-14-15-6-8-16(9-7-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeySQSVKGCKTUPPME-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.66
Rot. Bonds8

About 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid

4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 44669135) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID44669135
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H19NO6S/c1-27-19-4-2-3-5-20(19)28-17-10-12-18(13-11-17)29(25,26)22-14-15-6-8-16(9-7-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24)
InChIKeySQSVKGCKTUPPME-UHFFFAOYSA-N
XLogP3.66
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid (CID 44669135) is 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid is COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is SQSVKGCKTUPPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-27-19-4-2-3-5-20(19)28-17-10-12-18(13-11-17)29(25,26)22-14-15-6-8-16(9-7-15)21(23)24/h2-13,22H,14H2,1H3,(H,23,24).
What are the key properties of 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 413.45 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 44669135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).