3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

C25H25N3O5S — CID 24565267

IUPAC3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2ccc(C)cc2C)c1
InChIInChI=1S/C25H25N3O5S/c1-17-11-12-19(18(2)15-17)13-14-24(29)26-27-25(30)20-7-6-8-21(16-20)34(31,32)28-22-9-4-5-10-23(22)33-3/h4-16,28H,1-3H3,(H,26,29)(H,27,30)/b14-13+
InChIKeyKVFJAWHQDBGSTD-BUHFOSPRSA-N
MW479.56 g/mol
LogP3.59
Rot. Bonds7

About 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 24565267) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID24565267
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2ccc(C)cc2C)c1
InChIInChI=1S/C25H25N3O5S/c1-17-11-12-19(18(2)15-17)13-14-24(29)26-27-25(30)20-7-6-8-21(16-20)34(31,32)28-22-9-4-5-10-23(22)33-3/h4-16,28H,1-3H3,(H,26,29)(H,27,30)/b14-13+
InChIKeyKVFJAWHQDBGSTD-BUHFOSPRSA-N
XLogP3.59
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dimethylphenyl)-N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 24635981
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
N-(2-methoxyphenyl)-3-[[(4-pyrrol-1-ylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 24517530
3-[(cyclopropanecarbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2666822
3-[(furan-2-carbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2084798
N-(2-methoxyphenyl)-3-[(2-methylbutanoylamino)carbamoyl]benzenesulfonamide
CID 24622460
[(2S)-1-[2-[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]urea
CID 2520940
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-[(2,4-dimethylphenyl)sulfamoyl]benzamide
CID 42991202
3-[[(4-acetyl-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 24502638
3-[[1-(5-fluoro-2-hydroxyphenyl)ethenylamino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2692046
3-[(2-fluorophenyl)sulfamoyl]-N-(2-methoxy-5-methylphenyl)benzamide
CID 2350153
N-benzyl-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 2329574

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 24565267) is 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)/C=C/c2ccc(C)cc2C)c1.
What is the InChIKey of 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is KVFJAWHQDBGSTD-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-17-11-12-19(18(2)15-17)13-14-24(29)26-27-25(30)20-7-6-8-21(16-20)34(31,32)28-22-9-4-5-10-23(22)33-3/h4-16,28H,1-3H3,(H,26,29)(H,27,30)/b14-13+.
What are the key properties of 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24565267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).