5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid

C37H34N2O8S — CID 178064737

IUPAC5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C)cc(COc3ccc(CNC(=O)c4cccc(-c5ccc(O)cc5)c4)cc3C)c2)cc1C(=O)O
InChIInChI=1S/C37H34N2O8S/c1-23-15-26(18-30(16-23)39-48(44,45)32-12-14-35(46-3)33(20-32)37(42)43)22-47-34-13-7-25(17-24(34)2)21-38-36(41)29-6-4-5-28(19-29)27-8-10-31(40)11-9-27/h4-20,39-40H,21-22H2,1-3H3,(H,38,41)(H,42,43)
InChIKeyLPHFCDYCHSKPKR-UHFFFAOYSA-N
MW666.75 g/mol
LogP6.69
Rot. Bonds12

About 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid

5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid (PubChem CID 178064737) has the molecular formula C37H34N2O8S and a molecular weight of 666.75 g/mol. Its IUPAC name is 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid
PubChem CID178064737
Molecular FormulaC37H34N2O8S
Molecular Weight666.75 g/mol
Exact Mass666.20
IUPAC Name5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C)cc(COc3ccc(CNC(=O)c4cccc(-c5ccc(O)cc5)c4)cc3C)c2)cc1C(=O)O
InChIInChI=1S/C37H34N2O8S/c1-23-15-26(18-30(16-23)39-48(44,45)32-12-14-35(46-3)33(20-32)37(42)43)22-47-34-13-7-25(17-24(34)2)21-38-36(41)29-6-4-5-28(19-29)27-8-10-31(40)11-9-27/h4-20,39-40H,21-22H2,1-3H3,(H,38,41)(H,42,43)
InChIKeyLPHFCDYCHSKPKR-UHFFFAOYSA-N
XLogP6.69
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid
CID 178064496
3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
CID 178064472
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
CID 74233285
5-[[2-fluoro-3-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]phenoxy]methyl]phenyl]sulfamoyl]-2-methoxybenzoic acid
CID 178064589
N-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46771161
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 38966384
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
2-methoxy-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 43323984
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 18158891
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
3-[(4-methylphenyl)sulfamoyl]-N-[[4-(methylsulfonylmethyl)phenyl]methyl]benzamide
CID 55948380

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid (CID 178064737) is 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid is COc1ccc(S(=O)(=O)Nc2cc(C)cc(COc3ccc(CNC(=O)c4cccc(-c5ccc(O)cc5)c4)cc3C)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid?
The InChIKey is LPHFCDYCHSKPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O8S/c1-23-15-26(18-30(16-23)39-48(44,45)32-12-14-35(46-3)33(20-32)37(42)43)22-47-34-13-7-25(17-24(34)2)21-38-36(41)29-6-4-5-28(19-29)27-8-10-31(40)11-9-27/h4-20,39-40H,21-22H2,1-3H3,(H,38,41)(H,42,43).
What are the key properties of 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid?
5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid has a molecular weight of 666.75 g/mol, XLogP of 6.69, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid is sourced from PubChem (CID 178064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).