2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine

C7H16N2O3S2 — CID 127001312

IUPAC2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine
SMILESNCCS(=O)(=O)N1CCCS(=O)CC1
InChIInChI=1S/C7H16N2O3S2/c8-2-7-14(11,12)9-3-1-5-13(10)6-4-9/h1-8H2
InChIKeyDCFMTYPDEKRSTE-UHFFFAOYSA-N
MW240.35 g/mol
LogP-1.27
Rot. Bonds3

About 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine

2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine (PubChem CID 127001312) has the molecular formula C7H16N2O3S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine
PubChem CID127001312
Molecular FormulaC7H16N2O3S2
Molecular Weight240.35 g/mol
Exact Mass240.06
IUPAC Name2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine
SMILESNCCS(=O)(=O)N1CCCS(=O)CC1
InChIInChI=1S/C7H16N2O3S2/c8-2-7-14(11,12)9-3-1-5-13(10)6-4-9/h1-8H2
InChIKeyDCFMTYPDEKRSTE-UHFFFAOYSA-N
XLogP-1.27
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azepan-1-ylsulfonyl)ethanamine
CID 22692377
ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane
CID 164648394
2-piperazin-1-ylsulfonylethanamine
CID 16762501
4-(azepan-1-ylsulfonyl)butan-1-amine
CID 28704736
1-(2-aminoethylsulfonyl)piperidin-4-one
CID 131168704
1-(2-aminoethylsulfonyl)piperidin-4-ol
CID 16781197
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)ethanamine
CID 115559716
4-(2-aminoethylsulfonyl)-1,4-diazepan-2-one
CID 65366505
2-[1-(2-aminoethylsulfonyl)piperidin-3-yl]ethanol
CID 107227327
1-(6-piperidin-1-ylsulfonylhexylsulfonyl)piperidine
CID 4599987
2-(3-methylidenepyrrolidin-1-yl)sulfonylethanamine
CID 164659352
1-(2-aminoethylsulfonyl)pyrrolidin-3-ol
CID 62941538

Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
The IUPAC name of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine (CID 127001312) is 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
The canonical SMILES for 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine is NCCS(=O)(=O)N1CCCS(=O)CC1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
The InChIKey is DCFMTYPDEKRSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S2/c8-2-7-14(11,12)9-3-1-5-13(10)6-4-9/h1-8H2.
What are the key properties of 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine?
2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine has a molecular weight of 240.35 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1,4-thiazepan-4-yl)sulfonyl]ethanamine is sourced from PubChem (CID 127001312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).