3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid

C35H32N2O7S2 — CID 178064472

IUPAC3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1OCCCc1cccc(NS(=O)(=O)c2ccsc2C(=O)O)c1
InChIInChI=1S/C35H32N2O7S2/c1-23-19-25(22-36-34(39)28-8-3-7-27(21-28)26-11-13-30(38)14-12-26)10-15-31(23)44-17-4-6-24-5-2-9-29(20-24)37-46(42,43)32-16-18-45-33(32)35(40)41/h2-3,5,7-16,18-21,37-38H,4,6,17,22H2,1H3,(H,36,39)(H,40,41)
InChIKeyMHHNUQJOBCOGRT-UHFFFAOYSA-N
MW656.78 g/mol
LogP6.87
Rot. Bonds13

About 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid

3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 178064472) has the molecular formula C35H32N2O7S2 and a molecular weight of 656.78 g/mol. Its IUPAC name is 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID178064472
Molecular FormulaC35H32N2O7S2
Molecular Weight656.78 g/mol
Exact Mass656.17
IUPAC Name3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1OCCCc1cccc(NS(=O)(=O)c2ccsc2C(=O)O)c1
InChIInChI=1S/C35H32N2O7S2/c1-23-19-25(22-36-34(39)28-8-3-7-27(21-28)26-11-13-30(38)14-12-26)10-15-31(23)44-17-4-6-24-5-2-9-29(20-24)37-46(42,43)32-16-18-45-33(32)35(40)41/h2-3,5,7-16,18-21,37-38H,4,6,17,22H2,1H3,(H,36,39)(H,40,41)
InChIKeyMHHNUQJOBCOGRT-UHFFFAOYSA-N
XLogP6.87
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]-5-methylphenyl]sulfamoyl]-2-methoxybenzoic acid
CID 178064737
3-[(3-ethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090751
2-[[2-fluoro-3-[[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]methyl]phenyl]sulfamoylmethyl]benzoic acid
CID 178064496
N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
CID 74233285
2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate
CID 178064703
N-benzyl-4-methyl-3-(phenylsulfamoyl)benzamide
CID 126384888
3-[[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]methyl]-N-methylbenzamide
CID 32914434
N-[(4-ethoxy-3-methylphenyl)methyl]-3-methoxybenzamide
CID 110781923
3-[(2,4,6-trimethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235697
3-[(4-fluoro-3-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 62811245
3-[(3-chloro-4-methoxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235749
N-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 7542047

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid (CID 178064472) is 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid is Cc1cc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)ccc1OCCCc1cccc(NS(=O)(=O)c2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is MHHNUQJOBCOGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O7S2/c1-23-19-25(22-36-34(39)28-8-3-7-27(21-28)26-11-13-30(38)14-12-26)10-15-31(23)44-17-4-6-24-5-2-9-29(20-24)37-46(42,43)32-16-18-45-33(32)35(40)41/h2-3,5,7-16,18-21,37-38H,4,6,17,22H2,1H3,(H,36,39)(H,40,41).
What are the key properties of 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid?
3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 656.78 g/mol, XLogP of 6.87, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[4-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]-2-methylphenoxy]propyl]phenyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 178064472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).