2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid

C33H30N2O7S — CID 101084897

IUPAC2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c1
InChIInChI=1S/C33H30N2O7S/c1-22-18-23(2)31(33(37)38)28(19-22)35(21-24-8-4-3-5-9-24)43(39,40)27-14-12-26(13-15-27)41-17-16-34-32(36)30-20-25-10-6-7-11-29(25)42-30/h3-15,18-20H,16-17,21H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyHAQAFCZPYGOJFF-UHFFFAOYSA-N
MW598.68 g/mol
LogP5.95
Rot. Bonds11

About 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid

2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid (PubChem CID 101084897) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid
PubChem CID101084897
Molecular FormulaC33H30N2O7S
Molecular Weight598.68 g/mol
Exact Mass598.18
IUPAC Name2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c1
InChIInChI=1S/C33H30N2O7S/c1-22-18-23(2)31(33(37)38)28(19-22)35(21-24-8-4-3-5-9-24)43(39,40)27-14-12-26(13-15-27)41-17-16-34-32(36)30-20-25-10-6-7-11-29(25)42-30/h3-15,18-20H,16-17,21H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyHAQAFCZPYGOJFF-UHFFFAOYSA-N
XLogP5.95
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 101084898
N-[2-[(4-propoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480810
2-[benzyl-(4-phenylmethoxyphenyl)sulfonylamino]-N-hydroxy-3,5-dimethylbenzamide
CID 21310756
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30212134
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 23506785
2-[benzenesulfonyl(benzyl)amino]-N-(3-methoxypropyl)benzamide
CID 2271284
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30210898
2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 17247458
N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480807
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzofuran-2-carboxamide
CID 115699680

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid?
The IUPAC name of 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid (CID 101084897) is 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c1.
What is the InChIKey of 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid?
The InChIKey is HAQAFCZPYGOJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-22-18-23(2)31(33(37)38)28(19-22)35(21-24-8-4-3-5-9-24)43(39,40)27-14-12-26(13-15-27)41-17-16-34-32(36)30-20-25-10-6-7-11-29(25)42-30/h3-15,18-20H,16-17,21H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid?
2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid has a molecular weight of 598.68 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 101084897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).