3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C12H17N3O2S — CID 3406523

IUPAC3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C12H17N3O2S/c13-10-5-4-6-11(9-10)18(16,17)15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8,13H2,(H,14,15)
InChIKeyFCCFKSSINOQFBI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.52
Rot. Bonds2

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

3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 3406523) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID3406523
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIInChI=1S/C12H17N3O2S/c13-10-5-4-6-11(9-10)18(16,17)15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8,13H2,(H,14,15)
InChIKeyFCCFKSSINOQFBI-UHFFFAOYSA-N
XLogP1.52
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 3406523) is 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.
What is the InChIKey of 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is FCCFKSSINOQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c13-10-5-4-6-11(9-10)18(16,17)15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8,13H2,(H,14,15).
What are the key properties of 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 3406523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).