N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide

C30H29N3O3S — CID 2329811

IUPACN-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NN/C(=C/c3ccccc3)Cc3ccccc3)c2)c(C)c1
InChIInChI=1S/C30H29N3O3S/c1-22-16-17-29(23(2)18-22)33-37(35,36)28-15-9-14-26(21-28)30(34)32-31-27(19-24-10-5-3-6-11-24)20-25-12-7-4-8-13-25/h3-19,21,31,33H,20H2,1-2H3,(H,32,34)/b27-19+
InChIKeyUZRYGHFGNPSABQ-ZXVVBBHZSA-N
MW511.65 g/mol
LogP5.62
Rot. Bonds9

About N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide

N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide (PubChem CID 2329811) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide
PubChem CID2329811
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC NameN-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NN/C(=C/c3ccccc3)Cc3ccccc3)c2)c(C)c1
InChIInChI=1S/C30H29N3O3S/c1-22-16-17-29(23(2)18-22)33-37(35,36)28-15-9-14-26(21-28)30(34)32-31-27(19-24-10-5-3-6-11-24)20-25-12-7-4-8-13-25/h3-19,21,31,33H,20H2,1-2H3,(H,32,34)/b27-19+
InChIKeyUZRYGHFGNPSABQ-ZXVVBBHZSA-N
XLogP5.62
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(but-1-en-2-ylamino)carbamoyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 2692226
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 109065728
3-(benzylsulfamoyl)-N-(2,4-dimethylphenyl)benzamide
CID 9342801
N-(2,4-dimethylphenyl)-3-[[(9,10,10-trioxothioxanthene-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 2381880
3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 24565267
N-(2,4-dimethylphenyl)-3-[[(4-fluoro-2-methylphenyl)sulfonylamino]carbamoyl]benzenesulfonamide
CID 30666490
N-[3-[[[2-(2,4-dimethylanilino)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 55348082
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-methylbenzenesulfonamide
CID 47104337
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 109065763

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide (CID 2329811) is N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NN/C(=C/c3ccccc3)Cc3ccccc3)c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is UZRYGHFGNPSABQ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-22-16-17-29(23(2)18-22)33-37(35,36)28-15-9-14-26(21-28)30(34)32-31-27(19-24-10-5-3-6-11-24)20-25-12-7-4-8-13-25/h3-19,21,31,33H,20H2,1-2H3,(H,32,34)/b27-19+.
What are the key properties of N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide?
N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 511.65 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[[[(E)-1,3-diphenylprop-1-en-2-yl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2329811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).