N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide

C16H16N2O4S — CID 5350533

IUPACN-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cccc3c2OCCO3)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-14(8-6-12)23(19,20)18-17-11-13-3-2-4-15-16(13)22-10-9-21-15/h2-8,11,18H,9-10H2,1H3/b17-11+
InChIKeyVJORNFGTQMJRIO-GZTJUZNOSA-N
MW332.38 g/mol
LogP2.08
Rot. Bonds4

About N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide

N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide (PubChem CID 5350533) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide
PubChem CID5350533
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cccc3c2OCCO3)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-5-7-14(8-6-12)23(19,20)18-17-11-13-3-2-4-15-16(13)22-10-9-21-15/h2-8,11,18H,9-10H2,1H3/b17-11+
InChIKeyVJORNFGTQMJRIO-GZTJUZNOSA-N
XLogP2.08
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]benzenesulfonohydrazide
CID 5350534
N'-[(1E)-(2,3,5-trimethoxyphenyl)methylene]benzenesulfonohydrazide
CID 5348459
N'-(4-ethoxy-3-methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 6871474
2-Ethoxy-4-[2-(phenylsulfonyl)carbohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6872794
2-Methoxy-4-[2-(phenylsulfonyl)carbonohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 6894276
N'-(4-(Benzyloxy)benzylidene)-4-methylbenzenesulfonohydrazide
CID 5334654
4-methyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5511356
2-Ethoxy-4-[(hydroxyimino)methyl]phenyl 4-methylbenzenesulfonate
CID 6898171
4-[[(3-Methoxy-2-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 155510897
4-[[(3-Methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methyl]benzenesulfonamide
CID 155539579
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 5414255
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6894217

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide (CID 5350533) is N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cccc3c2OCCO3)cc1.
What is the InChIKey of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is VJORNFGTQMJRIO-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-5-7-14(8-6-12)23(19,20)18-17-11-13-3-2-4-15-16(13)22-10-9-21-15/h2-8,11,18H,9-10H2,1H3/b17-11+.
What are the key properties of N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide?
N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).