N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H18FN3O6S — CID 55346325

IUPACN-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(NNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O6S/c23-16-5-1-14(2-6-16)21(27)24-25-22(28)15-3-7-17(8-4-15)26-33(29,30)18-9-10-19-20(13-18)32-12-11-31-19/h1-10,13,26H,11-12H2,(H,24,27)(H,25,28)
InChIKeyKMADYHYTCDCELQ-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.47
Rot. Bonds5

About N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 55346325) has the molecular formula C22H18FN3O6S and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID55346325
Molecular FormulaC22H18FN3O6S
Molecular Weight471.47 g/mol
Exact Mass471.09
IUPAC NameN-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(NNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O6S/c23-16-5-1-14(2-6-16)21(27)24-25-22(28)15-3-7-17(8-4-15)26-33(29,30)18-9-10-19-20(13-18)32-12-11-31-19/h1-10,13,26H,11-12H2,(H,24,27)(H,25,28)
InChIKeyKMADYHYTCDCELQ-UHFFFAOYSA-N
XLogP2.47
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812
1-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-3-ethylthiourea
CID 2119202
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 39737085
5-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]benzene-1,3-dicarboxamide
CID 2113497
N-(cyclopropylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 46531385
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 35826812
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 24636529
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]-4-(dimethylamino)benzamide
CID 24571318

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 55346325) is N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(NNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KMADYHYTCDCELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O6S/c23-16-5-1-14(2-6-16)21(27)24-25-22(28)15-3-7-17(8-4-15)26-33(29,30)18-9-10-19-20(13-18)32-12-11-31-19/h1-10,13,26H,11-12H2,(H,24,27)(H,25,28).
What are the key properties of N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 471.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 55346325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).