N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

C29H27N3O6S — CID 4841287

IUPACN-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C29H27N3O6S/c1-32(23-15-17-24(37-2)18-16-23)39(35,36)25-12-8-11-22(19-25)29(34)31-30-28(33)20-38-27-14-7-6-13-26(27)21-9-4-3-5-10-21/h3-19H,20H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyMFXXUJBITATMSN-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.03
Rot. Bonds9

About N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide

N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 4841287) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID4841287
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC NameN-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C29H27N3O6S/c1-32(23-15-17-24(37-2)18-16-23)39(35,36)25-12-8-11-22(19-25)29(34)31-30-28(33)20-38-27-14-7-6-13-26(27)21-9-4-3-5-10-21/h3-19H,20H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyMFXXUJBITATMSN-UHFFFAOYSA-N
XLogP4.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(benzamidocarbamoyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 2572195
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-methylbenzamide
CID 51156149
N-cyclopentyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 55571075
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
N-cyclohexyl-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2598297
N-(2,4-dimethoxyphenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2709362
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-(1-phenylethyl)benzamide
CID 4802997
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-prop-2-ynylbenzamide
CID 30600851
2,4-dimethoxy-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 7978365
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-[2-(N-methylanilino)propyl]benzamide
CID 55708466
4-bromo-3,5-dimethoxy-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 27568544
1-N',4-N'-bis[2-(2-phenylphenoxy)acetyl]benzene-1,4-dicarbohydrazide
CID 3554709

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide (CID 4841287) is N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NNC(=O)COc3ccccc3-c3ccccc3)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is MFXXUJBITATMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-32(23-15-17-24(37-2)18-16-23)39(35,36)25-12-8-11-22(19-25)29(34)31-30-28(33)20-38-27-14-7-6-13-26(27)21-9-4-3-5-10-21/h3-19H,20H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide?
N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 545.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-methyl-3-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 4841287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).