2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide

C6H14N2O2S3 — CID 131223941

IUPAC2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide
SMILESNS(=O)(=O)CCN1CCSSCC1
InChIInChI=1S/C6H14N2O2S3/c7-13(9,10)6-3-8-1-4-11-12-5-2-8/h1-6H2,(H2,7,9,10)
InChIKeyDUCLQDBCRFWTJL-UHFFFAOYSA-N
MW242.39 g/mol
LogP-0.03
Rot. Bonds3

About 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide

2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide (PubChem CID 131223941) has the molecular formula C6H14N2O2S3 and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide
PubChem CID131223941
Molecular FormulaC6H14N2O2S3
Molecular Weight242.39 g/mol
Exact Mass242.02
IUPAC Name2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide
SMILESNS(=O)(=O)CCN1CCSSCC1
InChIInChI=1S/C6H14N2O2S3/c7-13(9,10)6-3-8-1-4-11-12-5-2-8/h1-6H2,(H2,7,9,10)
InChIKeyDUCLQDBCRFWTJL-UHFFFAOYSA-N
XLogP-0.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperazin-1-ylethanesulfonamide
CID 54595802
2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 86611202
2-[4-methyl-4-(methylamino)piperidin-1-yl]ethanesulfonamide
CID 114385516
4-piperidin-1-ylbutane-1-sulfonamide
CID 123535345
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
2-[2-(4-methylpiperazin-1-yl)ethylamino]ethanesulfonamide
CID 114384829
3-(4,4-diethylpiperidin-1-yl)propane-1-sulfonamide
CID 112594762
propan-2-yl 2-thiomorpholin-4-ylethanesulfonate
CID 140941096
2-[3-(aminomethyl)piperidin-1-yl]ethanesulfonamide
CID 114385443
CID 88531629
CID 88531629
2-[2-(aminomethyl)morpholin-4-yl]ethanesulfonamide
CID 114398749
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide?
The IUPAC name of 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide (CID 131223941) is 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide.
What is the SMILES notation for 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide?
The canonical SMILES for 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide is NS(=O)(=O)CCN1CCSSCC1.
What is the InChIKey of 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide?
The InChIKey is DUCLQDBCRFWTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S3/c7-13(9,10)6-3-8-1-4-11-12-5-2-8/h1-6H2,(H2,7,9,10).
What are the key properties of 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide?
2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide has a molecular weight of 242.39 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,5-dithiazepan-5-yl)ethanesulfonamide is sourced from PubChem (CID 131223941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).