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

C20H17NO6S — CID 3492682

IUPAC4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H17NO6S/c1-26-18-4-2-3-5-19(18)27-16-10-12-17(13-11-16)28(24,25)21-15-8-6-14(7-9-15)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyBIGHNVSRBRABMR-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.99
Rot. Bonds7

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

4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid (PubChem CID 3492682) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
PubChem CID3492682
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H17NO6S/c1-26-18-4-2-3-5-19(18)27-16-10-12-17(13-11-16)28(24,25)21-15-8-6-14(7-9-15)20(22)23/h2-13,21H,1H3,(H,22,23)
InChIKeyBIGHNVSRBRABMR-UHFFFAOYSA-N
XLogP3.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sulfonamide-Substituted Cyclooctylpyranone deriv. 36j
CID 54688965
3,5-Bis(4-ethoxybenzenesulfonamido)benzoic acid
CID 2390814
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
CID 2369482
4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfamoyl)-benzoic acid
CID 861493
3,4-dimethoxy-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 713216
S-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11509729
2-(2,3-Dihydro-1,4-benzodioxine-6-sulfonamido)benzoic acid
CID 2380119
Methyl 4-{[(4-methoxyphenyl)sulfonyl]amino}benzoate
CID 737695
Methyl 4-{[(2-methoxy-5-methylphenyl)sulfonyl]amino}benzoate
CID 967912
Methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-4-methylbenzoate
CID 1041318
3-{4-[(4-Methoxyanilino)sulfonyl]phenoxy}benzoic acid
CID 1249025
3-(4-{4-[(3-Carboxyphenyl)sulfamoyl]phenoxy}benzenesulfonamido)benzoic acid
CID 2268868

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid (CID 3492682) is 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid is COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
The InChIKey is BIGHNVSRBRABMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-26-18-4-2-3-5-19(18)27-16-10-12-17(13-11-16)28(24,25)21-15-8-6-14(7-9-15)20(22)23/h2-13,21H,1H3,(H,22,23).
What are the key properties of 4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid?
4-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid has a molecular weight of 399.42 g/mol, XLogP of 3.99, 7 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]benzoic acid is sourced from PubChem (CID 3492682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).