N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide

C12H17N3O2S — CID 2314421

IUPACN'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide
SMILESO=S(=O)(NNC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c16-18(17,11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-13-12/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)
InChIKeySLRNQQCAMJCQKW-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.44
Rot. Bonds3

About N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide

N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide (PubChem CID 2314421) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide.

Molecular Properties

Compound NameN'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide
PubChem CID2314421
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide
SMILESO=S(=O)(NNC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c16-18(17,11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-13-12/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14)
InChIKeySLRNQQCAMJCQKW-UHFFFAOYSA-N
XLogP1.44
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide?
The IUPAC name of N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide (CID 2314421) is N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide.
What is the SMILES notation for N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide?
The canonical SMILES for N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide is O=S(=O)(NNC1=NCCCCC1)c1ccccc1.
What is the InChIKey of N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide?
The InChIKey is SLRNQQCAMJCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-18(17,11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-13-12/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,13,14).
What are the key properties of N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide?
N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide has a molecular weight of 267.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide is sourced from PubChem (CID 2314421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).