N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide

C23H23N3O5S — CID 26587155

IUPACN-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
SMILESCOc1cc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)ccc1C
InChIInChI=1S/C23H23N3O5S/c1-16-11-12-19(14-21(16)31-2)23(28)26-25-22(27)18-9-6-10-20(13-18)32(29,30)24-15-17-7-4-3-5-8-17/h3-14,24H,15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDBNTWXLDRASTTR-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.56
Rot. Bonds7

About N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide

N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 26587155) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
PubChem CID26587155
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
SMILESCOc1cc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)ccc1C
InChIInChI=1S/C23H23N3O5S/c1-16-11-12-19(14-21(16)31-2)23(28)26-25-22(27)18-9-6-10-20(13-18)32(29,30)24-15-17-7-4-3-5-8-17/h3-14,24H,15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDBNTWXLDRASTTR-UHFFFAOYSA-N
XLogP2.56
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[[3-(benzylsulfamoyl)benzoyl]amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27690183
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245
N-benzyl-3-[[(2,3-dimethyl-1H-indole-5-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26826505
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
N-benzyl-3-[[(2-naphthalen-2-ylacetyl)amino]carbamoyl]benzenesulfonamide
CID 27690215
N-benzyl-3-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 26247665
3-(benzylsulfamoyl)-N-(2,4-dimethylphenyl)benzamide
CID 9342801
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
N-[2-[2-[3-(benzylsulfamoyl)benzoyl]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 27690298
3-(benzylsulfamoyl)-N-methoxy-N-methylbenzamide
CID 17421800
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940
3-(benzylsulfamoyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 18106959

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide (CID 26587155) is N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide is COc1cc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)ccc1C.
What is the InChIKey of N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is DBNTWXLDRASTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-16-11-12-19(14-21(16)31-2)23(28)26-25-22(27)18-9-6-10-20(13-18)32(29,30)24-15-17-7-4-3-5-8-17/h3-14,24H,15H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide?
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 26587155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).