N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide

C13H23N3O2S3 — CID 106078480

IUPACN-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC2CSCCS2)cc1CNC
InChIInChI=1S/C13H23N3O2S3/c1-3-16-9-13(6-11(16)7-14-2)21(17,18)15-8-12-10-19-4-5-20-12/h6,9,12,14-15H,3-5,7-8,10H2,1-2H3
InChIKeyQUTDQVBQBLRGKC-UHFFFAOYSA-N
MW349.55 g/mol
LogP1.35
Rot. Bonds7

About N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide

N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide (PubChem CID 106078480) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
PubChem CID106078480
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCC2CSCCS2)cc1CNC
InChIInChI=1S/C13H23N3O2S3/c1-3-16-9-13(6-11(16)7-14-2)21(17,18)15-8-12-10-19-4-5-20-12/h6,9,12,14-15H,3-5,7-8,10H2,1-2H3
InChIKeyQUTDQVBQBLRGKC-UHFFFAOYSA-N
XLogP1.35
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide
CID 106078423
4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 104654759
N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106078382
1-ethyl-5-(methylaminomethyl)-N-(1-methylcyclopropyl)pyrrole-3-sulfonamide
CID 113486202
1-ethyl-5-(methylaminomethyl)-N-piperidin-1-ylpyrrole-3-sulfonamide
CID 106075400
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
N-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106067802
1-ethyl-5-(methylaminomethyl)-N-(2-methylbutan-2-yl)pyrrole-3-sulfonamide
CID 106031575
1-ethyl-5-(methylaminomethyl)-N-pyrimidin-2-ylpyrrole-3-sulfonamide
CID 106072059
N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)pyridine-2-sulfonamide
CID 106078467
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
1-ethyl-5-(methylaminomethyl)-N-[(2-methylpyrazol-3-yl)methyl]pyrrole-3-sulfonamide
CID 106065070

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide (CID 106078480) is N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NCC2CSCCS2)cc1CNC.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
The InChIKey is QUTDQVBQBLRGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S3/c1-3-16-9-13(6-11(16)7-14-2)21(17,18)15-8-12-10-19-4-5-20-12/h6,9,12,14-15H,3-5,7-8,10H2,1-2H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide?
N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide has a molecular weight of 349.55 g/mol, XLogP of 1.35, 7 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)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106078480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).