3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide

C21H21N3O4S — CID 9206573

IUPAC3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-28-20-13-12-18(29(22,26)27)14-19(20)21(25)23-24(17-10-6-3-7-11-17)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,23,25)(H2,22,26,27)
InChIKeyCLGSMAAOTKKGPY-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.69
Rot. Bonds7

About 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide

3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide (PubChem CID 9206573) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide
PubChem CID9206573
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3O4S/c1-28-20-13-12-18(29(22,26)27)14-19(20)21(25)23-24(17-10-6-3-7-11-17)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,23,25)(H2,22,26,27)
InChIKeyCLGSMAAOTKKGPY-UHFFFAOYSA-N
XLogP2.69
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[(N-methylanilino)carbamoyl]benzenesulfonamide
CID 9479972
N-benzyl-2-methoxy-5-sulfamoylbenzamide
CID 827282
2-methoxy-N-(3-phenylpropyl)-5-sulfamoylbenzamide
CID 4796456
N-ethyl-2-methoxy-5-sulfamoylbenzamide
CID 6473438
2-methoxy-N-[(3-methoxyphenyl)methyl]-5-sulfamoylbenzamide
CID 9495729
[2-(N-methylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518455
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 25494157
N-butyl-2-methoxy-5-sulfamoylbenzamide
CID 31321939
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
N-[(4-ethylphenyl)methyl]-2-methoxy-N-methyl-5-sulfamoylbenzamide
CID 7601402
2-methoxy-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 43019463
2-methoxy-5-sulfamoylbenzamide;hydrochloride
CID 22748858

Frequently Asked Questions

What is the IUPAC name of 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide (CID 9206573) is 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1C(=O)NN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide?
The InChIKey is CLGSMAAOTKKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-28-20-13-12-18(29(22,26)27)14-19(20)21(25)23-24(17-10-6-3-7-11-17)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3,(H,23,25)(H2,22,26,27).
What are the key properties of 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide?
3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide has a molecular weight of 411.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-benzylanilino)carbamoyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 9206573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).