3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide

C31H33N3O4S — CID 2433943

IUPAC3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)cc1
InChIInChI=1S/C31H33N3O4S/c1-4-33(5-2)27-20-18-26(19-21-27)32-31(35)25-14-11-15-28(22-25)39(36,37)34(23-24-12-7-6-8-13-24)29-16-9-10-17-30(29)38-3/h6-22H,4-5,23H2,1-3H3,(H,32,35)
InChIKeyQRPKRFGLYUSYON-UHFFFAOYSA-N
MW543.69 g/mol
LogP6.19
Rot. Bonds11

About 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide

3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide (PubChem CID 2433943) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide
PubChem CID2433943
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)cc1
InChIInChI=1S/C31H33N3O4S/c1-4-33(5-2)27-20-18-26(19-21-27)32-31(35)25-14-11-15-28(22-25)39(36,37)34(23-24-12-7-6-8-13-24)29-16-9-10-17-30(29)38-3/h6-22H,4-5,23H2,1-3H3,(H,32,35)
InChIKeyQRPKRFGLYUSYON-UHFFFAOYSA-N
XLogP6.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(2,5-dimethoxyphenyl)benzamide
CID 2469146
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-pentan-2-ylbenzamide
CID 4832234
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(3-hydroxy-2-pyridinyl)benzamide
CID 30160867
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 24982454
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 2079702
phenyl 3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoate
CID 2668410
3-[ethyl(phenyl)sulfamoyl]-N-(2-methoxyphenyl)benzamide
CID 26914975
3-[benzyl(methyl)sulfamoyl]-N-phenylbenzamide
CID 109064666
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
N-[4-[[N-(benzenesulfonyl)-3,4-dimethylanilino]methyl]phenyl]benzamide
CID 66715371
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 21372381
3-[benzenesulfonyl(benzyl)amino]-N-(4-carbamoylphenyl)benzamide
CID 68619894

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide?
The IUPAC name of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide (CID 2433943) is 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide.
What is the SMILES notation for 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide?
The canonical SMILES for 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide is CCN(CC)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3OC)c2)cc1.
What is the InChIKey of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide?
The InChIKey is QRPKRFGLYUSYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-4-33(5-2)27-20-18-26(19-21-27)32-31(35)25-14-11-15-28(22-25)39(36,37)34(23-24-12-7-6-8-13-24)29-16-9-10-17-30(29)38-3/h6-22H,4-5,23H2,1-3H3,(H,32,35).
What are the key properties of 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide?
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide has a molecular weight of 543.69 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-[4-(diethylamino)phenyl]benzamide is sourced from PubChem (CID 2433943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).