4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

C23H21N3O7S — CID 2112117

IUPAC4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H21N3O7S/c1-31-18-7-3-2-6-17(18)26-34(29,30)16-12-10-15(11-13-16)22(27)24-25-23(28)21-14-32-19-8-4-5-9-20(19)33-21/h2-13,21,26H,14H2,1H3,(H,24,27)(H,25,28)/t21-/m1/s1
InChIKeySKUQDGQADWKAKS-OAQYLSRUSA-N
MW483.50 g/mol
LogP2.10
Rot. Bonds6

About 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide

4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 2112117) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID2112117
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H21N3O7S/c1-31-18-7-3-2-6-17(18)26-34(29,30)16-12-10-15(11-13-16)22(27)24-25-23(28)21-14-32-19-8-4-5-9-20(19)33-21/h2-13,21,26H,14H2,1H3,(H,24,27)(H,25,28)/t21-/m1/s1
InChIKeySKUQDGQADWKAKS-OAQYLSRUSA-N
XLogP2.10
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
N-(2-methoxyphenyl)-4-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 27172570
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3162267
N-(2-methoxyphenyl)-4-[(thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 4826874
N'-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3143898
(3S)-N'-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2488522
3-[(cyclopropanecarbonylamino)carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 2666822
4-[(2-methoxyphenyl)sulfamoyl]-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 43062290
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(4-bromophenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 71903623

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 2112117) is 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is SKUQDGQADWKAKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-31-18-7-3-2-6-17(18)26-34(29,30)16-12-10-15(11-13-16)22(27)24-25-23(28)21-14-32-19-8-4-5-9-20(19)33-21/h2-13,21,26H,14H2,1H3,(H,24,27)(H,25,28)/t21-/m1/s1.
What are the key properties of 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide?
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 483.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 2112117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).