N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide

C12H19N3O2S3 — CID 106078467

IUPACN-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2CSCCS2)nc1
InChIInChI=1S/C12H19N3O2S3/c1-13-6-10-2-3-12(14-7-10)20(16,17)15-8-11-9-18-4-5-19-11/h2-3,7,11,13,15H,4-6,8-9H2,1H3
InChIKeyCDRHTWSLBYJZQL-UHFFFAOYSA-N
MW333.50 g/mol
LogP0.93
Rot. Bonds6

About N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide

N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide (PubChem CID 106078467) has the molecular formula C12H19N3O2S3 and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
PubChem CID106078467
Molecular FormulaC12H19N3O2S3
Molecular Weight333.50 g/mol
Exact Mass333.06
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2CSCCS2)nc1
InChIInChI=1S/C12H19N3O2S3/c1-13-6-10-2-3-12(14-7-10)20(16,17)15-8-11-9-18-4-5-19-11/h2-3,7,11,13,15H,4-6,8-9H2,1H3
InChIKeyCDRHTWSLBYJZQL-UHFFFAOYSA-N
XLogP0.93
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopentylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106027073
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
5-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-2-sulfonamide
CID 106094867
5-(aminomethyl)-N-(thiolan-2-ylmethyl)pyridine-2-sulfonamide
CID 114141679
N-cyclooctyl-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106058846
N-(3,3-dimethylbutyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106085622
5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)pyridine-2-sulfonamide
CID 106077591
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
5-(methylaminomethyl)-N-(4,4,4-trifluorobutyl)pyridine-2-sulfonamide
CID 115522827
N-(1H-imidazol-5-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106069732
5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)pyridine-2-sulfonamide
CID 106089544
N-(cyclopentylmethyl)-5-[(propan-2-ylamino)methyl]pyridine-2-sulfonamide
CID 106026792

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide (CID 106078467) is N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide is CNCc1ccc(S(=O)(=O)NCC2CSCCS2)nc1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide?
The InChIKey is CDRHTWSLBYJZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S3/c1-13-6-10-2-3-12(14-7-10)20(16,17)15-8-11-9-18-4-5-19-11/h2-3,7,11,13,15H,4-6,8-9H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide?
N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide has a molecular weight of 333.50 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 106078467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).