3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide

C24H23N3O6S — CID 42885295

IUPAC3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C24H23N3O6S/c1-2-27(18-10-4-3-5-11-18)34(30,31)19-12-8-9-17(15-19)23(28)25-26-24(29)22-16-32-20-13-6-7-14-21(20)33-22/h3-15,22H,2,16H2,1H3,(H,25,28)(H,26,29)
InChIKeyDDPGXVXBNYXNPU-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.50
Rot. Bonds6

About 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide

3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 42885295) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID42885295
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C24H23N3O6S/c1-2-27(18-10-4-3-5-11-18)34(30,31)19-12-8-9-17(15-19)23(28)25-26-24(29)22-16-32-20-13-6-7-14-21(20)33-22/h3-15,22H,2,16H2,1H3,(H,25,28)(H,26,29)
InChIKeyDDPGXVXBNYXNPU-UHFFFAOYSA-N
XLogP2.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[[(4-methylbenzoyl)amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2421051
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 43002166
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42906998
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9085488
3-[ethyl(phenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55510278
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N-(3-acetylphenyl)-3-[ethyl(phenyl)sulfamoyl]benzamide
CID 34830846

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide (CID 42885295) is 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NNC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is DDPGXVXBNYXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-2-27(18-10-4-3-5-11-18)34(30,31)19-12-8-9-17(15-19)23(28)25-26-24(29)22-16-32-20-13-6-7-14-21(20)33-22/h3-15,22H,2,16H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide?
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 42885295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).