4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

C25H27N3O6S — CID 24661370

IUPAC4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H27N3O6S/c1-17-9-12-20(15-18(17)2)34-16-24(29)26-27-25(30)19-10-13-21(14-11-19)35(31,32)28(3)22-7-5-6-8-23(22)33-4/h5-15H,16H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyYNWBDWOKGDCADX-UHFFFAOYSA-N
MW497.57 g/mol
LogP2.98
Rot. Bonds8

About 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 24661370) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID24661370
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)COc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C25H27N3O6S/c1-17-9-12-20(15-18(17)2)34-16-24(29)26-27-25(30)19-10-13-21(14-11-19)35(31,32)28(3)22-7-5-6-8-23(22)33-4/h5-15H,16H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyYNWBDWOKGDCADX-UHFFFAOYSA-N
XLogP2.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.98
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

N-methoxy-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17476225
N-cyclohexyl-4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-methylbenzenesulfonamide
CID 27598657
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837936
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-[3-(methylamino)propyl]benzamide
CID 119433863
N-[4-(4-fluorophenoxy)butyl]-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 55446636
4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 26846171
N-[3-(2-amino-2-oxoethoxy)phenyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
CID 43049096
N-(cyclopropylmethyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 34821290
N-hexyl-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 8886328
N-(3-aminopropyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide;hydrochloride
CID 119408674
5-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-2-methoxy-N-methylbenzenesulfonamide
CID 27598810
N-(4-chloro-2-methylphenyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 24513051

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (CID 24661370) is 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)COc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is YNWBDWOKGDCADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-17-9-12-20(15-18(17)2)34-16-24(29)26-27-25(30)19-10-13-21(14-11-19)35(31,32)28(3)22-7-5-6-8-23(22)33-4/h5-15H,16H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 497.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 24661370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).