N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide

C33H31N3O7S — CID 101084898

IUPACN-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c(C(=O)NO)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c1
InChIInChI=1S/C33H31N3O7S/c1-22-18-23(2)31(33(38)35-39)28(19-22)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-32(37)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyAXRKPGAWIDVSAZ-UHFFFAOYSA-N
MW613.69 g/mol
LogP5.37
Rot. Bonds11

About N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide

N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide (PubChem CID 101084898) has the molecular formula C33H31N3O7S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide
PubChem CID101084898
Molecular FormulaC33H31N3O7S
Molecular Weight613.69 g/mol
Exact Mass613.19
IUPAC NameN-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c(C(=O)NO)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c1
InChIInChI=1S/C33H31N3O7S/c1-22-18-23(2)31(33(38)35-39)28(19-22)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-32(37)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyAXRKPGAWIDVSAZ-UHFFFAOYSA-N
XLogP5.37
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(1-benzofuran-2-carbonylamino)ethoxy]phenyl]sulfonyl-benzylamino]-4,6-dimethylbenzoic acid
CID 101084897
2-[benzyl-(4-phenylmethoxyphenyl)sulfonylamino]-N-hydroxy-3,5-dimethylbenzamide
CID 21310756
N-[2-[(4-propoxybenzoyl)amino]ethyl]-1-benzofuran-2-carboxamide
CID 71480810
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30212134
2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 23506785
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
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
5-[2-(dimethylamino)ethoxy]-N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87641545
2-[benzenesulfonyl(benzyl)amino]-N-(3-methoxypropyl)benzamide
CID 2271284
N-[2-(2-methylprop-2-enoxy)ethyl]-1-benzofuran-2-carboxamide
CID 115699680

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide (CID 101084898) is N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide is Cc1cc(C)c(C(=O)NO)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCNC(=O)c3cc4ccccc4o3)cc2)c1.
What is the InChIKey of N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is AXRKPGAWIDVSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O7S/c1-22-18-23(2)31(33(38)35-39)28(19-22)36(21-24-8-4-3-5-9-24)44(40,41)27-14-12-26(13-15-27)42-17-16-34-32(37)30-20-25-10-6-7-11-29(25)43-30/h3-15,18-20,39H,16-17,21H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide?
N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 613.69 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[benzyl-[2-(hydroxycarbamoyl)-3,5-dimethylphenyl]sulfamoyl]phenoxy]ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 101084898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).