N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide

C13H22N2O2S4 — CID 106078382

IUPACN-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC2CSCCS2)cs1
InChIInChI=1S/C13H22N2O2S4/c1-2-3-14-7-11-6-13(10-20-11)21(16,17)15-8-12-9-18-4-5-19-12/h6,10,12,14-15H,2-5,7-9H2,1H3
InChIKeyFIWNCORRSNNCEZ-UHFFFAOYSA-N
MW366.60 g/mol
LogP2.37
Rot. Bonds8

About N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide

N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106078382) has the molecular formula C13H22N2O2S4 and a molecular weight of 366.60 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
PubChem CID106078382
Molecular FormulaC13H22N2O2S4
Molecular Weight366.60 g/mol
Exact Mass366.06
IUPAC NameN-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC2CSCCS2)cs1
InChIInChI=1S/C13H22N2O2S4/c1-2-3-14-7-11-6-13(10-20-11)21(16,17)15-8-12-9-18-4-5-19-12/h6,10,12,14-15H,2-5,7-9H2,1H3
InChIKeyFIWNCORRSNNCEZ-UHFFFAOYSA-N
XLogP2.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(propylaminomethyl)-N-(thian-2-ylmethyl)thiophene-3-sulfonamide
CID 106072161
5-(ethylaminomethyl)-N-(thiolan-3-ylmethyl)thiophene-3-sulfonamide
CID 106089167
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
N-(2-bicyclo[2.2.1]heptanyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106067708
5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063032
N-[2-(2-methylpropoxy)ethyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106085324
5-(methylaminomethyl)-N-(thian-4-ylmethyl)thiophene-3-sulfonamide
CID 106078542
3-(propylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071732
2-bromo-5-(propylaminomethyl)-N-(thiolan-2-ylmethyl)thiophene-3-sulfonamide
CID 106071616
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320
N-(3-ethylpentan-2-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106063271
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide (CID 106078382) is N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide is CCCNCc1cc(S(=O)(=O)NCC2CSCCS2)cs1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is FIWNCORRSNNCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S4/c1-2-3-14-7-11-6-13(10-20-11)21(16,17)15-8-12-9-18-4-5-19-12/h6,10,12,14-15H,2-5,7-9H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide?
N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 366.60 g/mol, XLogP of 2.37, 8 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-(propylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106078382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).