N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide

C9H20N2O2S3 — CID 106078430

IUPACN-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCC1CSCCS1
InChIInChI=1S/C9H20N2O2S3/c1-10-3-2-6-16(12,13)11-7-9-8-14-4-5-15-9/h9-11H,2-8H2,1H3
InChIKeyNUIGLPKWXTUUTH-UHFFFAOYSA-N
MW284.47 g/mol
LogP0.36
Rot. Bonds7

About N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide

N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide (PubChem CID 106078430) has the molecular formula C9H20N2O2S3 and a molecular weight of 284.47 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide
PubChem CID106078430
Molecular FormulaC9H20N2O2S3
Molecular Weight284.47 g/mol
Exact Mass284.07
IUPAC NameN-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NCC1CSCCS1
InChIInChI=1S/C9H20N2O2S3/c1-10-3-2-6-16(12,13)11-7-9-8-14-4-5-15-9/h9-11H,2-8H2,1H3
InChIKeyNUIGLPKWXTUUTH-UHFFFAOYSA-N
XLogP0.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-N-(thian-4-ylmethyl)propane-1-sulfonamide
CID 106078594
2-[(sulfamoylamino)methyl]-1,4-dithiane
CID 115688641
3-(methylamino)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]propane-1-sulfonamide
CID 79357478
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
4-(methylamino)-N-(thiolan-3-yl)butane-1-sulfonamide
CID 106086184
3-(propan-2-ylamino)-N-(thiolan-3-ylmethyl)propane-1-sulfonamide
CID 107297045
3-chloro-N-(thiolan-2-ylmethyl)propane-1-sulfonamide
CID 80586248
N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106078467
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
4-(methylamino)-N-(thian-3-yl)butane-1-sulfonamide
CID 106081409
4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 104654759

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide (CID 106078430) is N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)NCC1CSCCS1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
The InChIKey is NUIGLPKWXTUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S3/c1-10-3-2-6-16(12,13)11-7-9-8-14-4-5-15-9/h9-11H,2-8H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide?
N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide has a molecular weight of 284.47 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106078430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).