3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C24H29N3O4S — CID 166402531

IUPAC3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCO[C@@]1(C)C[C@H]2C[C@@H]1C/C2=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C24H29N3O4S/c1-15-8-9-21(16(2)10-15)27-32(29,30)20-7-5-6-17(12-20)23(28)26-25-22-13-19-11-18(22)14-24(19,3)31-4/h5-10,12,18-19,27H,11,13-14H2,1-4H3,(H,26,28)/b25-22+/t18-,19-,24+/m1/s1
InChIKeyMPOIVXURDQBJPF-YYTUKUOZSA-N
MW455.58 g/mol
LogP4.03
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 166402531) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID166402531
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCO[C@@]1(C)C[C@H]2C[C@@H]1C/C2=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C24H29N3O4S/c1-15-8-9-21(16(2)10-15)27-32(29,30)20-7-5-6-17(12-20)23(28)26-25-22-13-19-11-18(22)14-24(19,3)31-4/h5-10,12,18-19,27H,11,13-14H2,1-4H3,(H,26,28)/b25-22+/t18-,19-,24+/m1/s1
InChIKeyMPOIVXURDQBJPF-YYTUKUOZSA-N
XLogP4.03
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065728
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 42991202
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045
N-[(4-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 3889183
N-[(Z)-(2-bromophenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 6274738
N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
CID 30666490
3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 3652547
N-(2,4-dimethylphenyl)-3-[[(3,3,5-trimethylcyclohexa-1,5-dien-1-yl)amino]carbamoyl]benzenesulfonamide
CID 2392822
N-(2,4-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104337
3-[(but-1-en-2-ylamino)carbamoyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 2692226
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 109065763
3-[(2-methoxyphenyl)sulfamoyl]-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 9060937

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 166402531) is 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CO[C@@]1(C)C[C@H]2C[C@@H]1C/C2=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is MPOIVXURDQBJPF-YYTUKUOZSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-15-8-9-21(16(2)10-15)27-32(29,30)20-7-5-6-17(12-20)23(28)26-25-22-13-19-11-18(22)14-24(19,3)31-4/h5-10,12,18-19,27H,11,13-14H2,1-4H3,(H,26,28)/b25-22+/t18-,19-,24+/m1/s1.
What are the key properties of 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 455.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfamoyl]-N-[(E)-[(1R,4R,5S)-5-methoxy-5-methyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 166402531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).