2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid

C8H16N2O3S — CID 10013743

IUPAC2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1=NCCCCC1
InChIInChI=1S/C8H16N2O3S/c11-14(12,13)7-6-10-8-4-2-1-3-5-9-8/h1-7H2,(H,9,10)(H,11,12,13)
InChIKeyPTAZRYGHSPIWSU-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.44
Rot. Bonds3

About 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid

2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid (PubChem CID 10013743) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid
PubChem CID10013743
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNC1=NCCCCC1
InChIInChI=1S/C8H16N2O3S/c11-14(12,13)7-6-10-8-4-2-1-3-5-9-8/h1-7H2,(H,9,10)(H,11,12,13)
InChIKeyPTAZRYGHSPIWSU-UHFFFAOYSA-N
XLogP0.44
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid?
The IUPAC name of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid (CID 10013743) is 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid?
The canonical SMILES for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid is O=S(=O)(O)CCNC1=NCCCCC1.
What is the InChIKey of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid?
The InChIKey is PTAZRYGHSPIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c11-14(12,13)7-6-10-8-4-2-1-3-5-9-8/h1-7H2,(H,9,10)(H,11,12,13).
What are the key properties of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid?
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid has a molecular weight of 220.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid is sourced from PubChem (CID 10013743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).