N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide

C9H19N3O2S — CID 79508011

IUPACN-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNC1=NCCCCC1
InChIInChI=1S/C9H19N3O2S/c1-15(13,14)12-8-7-11-9-5-3-2-4-6-10-9/h12H,2-8H2,1H3,(H,10,11)
InChIKeyHNGUZVGIPZBDJO-UHFFFAOYSA-N
MW233.34 g/mol
LogP0.10
Rot. Bonds4

About N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide

N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide (PubChem CID 79508011) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide
PubChem CID79508011
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC NameN-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNC1=NCCCCC1
InChIInChI=1S/C9H19N3O2S/c1-15(13,14)12-8-7-11-9-5-3-2-4-6-10-9/h12H,2-8H2,1H3,(H,10,11)
InChIKeyHNGUZVGIPZBDJO-UHFFFAOYSA-N
XLogP0.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide (CID 79508011) is N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide is CS(=O)(=O)NCCNC1=NCCCCC1.
What is the InChIKey of N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide?
The InChIKey is HNGUZVGIPZBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-15(13,14)12-8-7-11-9-5-3-2-4-6-10-9/h12H,2-8H2,1H3,(H,10,11).
What are the key properties of N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide?
N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide has a molecular weight of 233.34 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 79508011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).