N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide

C16H17N3O3S — CID 71936989

IUPACN'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-16(14-7-2-1-3-8-14)17-18-23(21,22)19-11-10-13-6-4-5-9-15(13)12-19/h1-9,18H,10-12H2,(H,17,20)
InChIKeyAMUWZSTUVKPLIP-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.22
Rot. Bonds4

About N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide

N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide (PubChem CID 71936989) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide.

Molecular Properties

Compound NameN'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
PubChem CID71936989
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide
SMILESO=C(NNS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C16H17N3O3S/c20-16(14-7-2-1-3-8-14)17-18-23(21,22)19-11-10-13-6-4-5-9-15(13)12-19/h1-9,18H,10-12H2,(H,17,20)
InChIKeyAMUWZSTUVKPLIP-UHFFFAOYSA-N
XLogP1.22
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
bis((E)-but-2-enedioic acid);3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrate
CID 174678809
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
N-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 652836
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
The IUPAC name of N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide (CID 71936989) is N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide.
What is the SMILES notation for N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
The canonical SMILES for N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide is O=C(NNS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
The InChIKey is AMUWZSTUVKPLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-16(14-7-2-1-3-8-14)17-18-23(21,22)19-11-10-13-6-4-5-9-15(13)12-19/h1-9,18H,10-12H2,(H,17,20).
What are the key properties of N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide?
N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide has a molecular weight of 331.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzohydrazide is sourced from PubChem (CID 71936989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).