N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide

C19H17N3O5S — CID 31324308

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc2ccccc2n1
InChIInChI=1S/C19H17N3O5S/c23-19(16-8-6-13-4-1-2-5-15(13)20-16)21-22-28(24,25)14-7-9-17-18(12-14)27-11-3-10-26-17/h1-2,4-9,12,22H,3,10-11H2,(H,21,23)
InChIKeyZWHPYOSASZJMSJ-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.02
Rot. Bonds4

About N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide (PubChem CID 31324308) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide
PubChem CID31324308
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide
SMILESO=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc2ccccc2n1
InChIInChI=1S/C19H17N3O5S/c23-19(16-8-6-13-4-1-2-5-15(13)20-16)21-22-28(24,25)14-7-9-17-18(12-14)27-11-3-10-26-17/h1-2,4-9,12,22H,3,10-11H2,(H,21,23)
InChIKeyZWHPYOSASZJMSJ-UHFFFAOYSA-N
XLogP2.02
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.02
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'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-hydroxybenzohydrazide
CID 8511209
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-fluorobenzohydrazide
CID 8523930
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)furan-2-carbohydrazide
CID 8616962
N-[(S)-phenyl(quinolin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90193251
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)furan-2-carbohydrazide
CID 8616849
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-ethoxybenzohydrazide
CID 8617321
1,3-benzoxazol-2-ylmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 39813555
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclopropanecarbohydrazide
CID 8523809
N-(1H-benzimidazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 27649737
N-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 35993606
N-propan-2-yl-4-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 35067665

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide (CID 31324308) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide is O=C(NNS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc2ccccc2n1.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide?
The InChIKey is ZWHPYOSASZJMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c23-19(16-8-6-13-4-1-2-5-15(13)20-16)21-22-28(24,25)14-7-9-17-18(12-14)27-11-3-10-26-17/h1-2,4-9,12,22H,3,10-11H2,(H,21,23).
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide has a molecular weight of 399.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)quinoline-2-carbohydrazide is sourced from PubChem (CID 31324308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).