5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide

C13H23N3O2S3 — CID 106078423

IUPAC5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCC2CSCCS2)cc1CN
InChIInChI=1S/C13H23N3O2S3/c1-2-3-16-9-13(6-11(16)7-14)21(17,18)15-8-12-10-19-4-5-20-12/h6,9,12,15H,2-5,7-8,10,14H2,1H3
InChIKeyZNMHLGVMRMUOHB-UHFFFAOYSA-N
MW349.55 g/mol
LogP1.48
Rot. Bonds7

About 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide

5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide (PubChem CID 106078423) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide
PubChem CID106078423
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC Name5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide
SMILESCCCn1cc(S(=O)(=O)NCC2CSCCS2)cc1CN
InChIInChI=1S/C13H23N3O2S3/c1-2-3-16-9-13(6-11(16)7-14)21(17,18)15-8-12-10-19-4-5-20-12/h6,9,12,15H,2-5,7-8,10,14H2,1H3
InChIKeyZNMHLGVMRMUOHB-UHFFFAOYSA-N
XLogP1.48
TPSA77.12 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 ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-1-ethyl-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106078480
5-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-1-propylpyrrole-3-sulfonamide
CID 106094824
4-(1,4-dithian-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 104654759
5-(aminomethyl)-N',N'-dimethyl-1-propylpyrrole-3-sulfonohydrazide
CID 114141824
5-(aminomethyl)-N-(2-cyclopropylpropan-2-yl)-1-propylpyrrole-3-sulfonamide
CID 106091174
1-(3-aminopropyl)-N-(1,4-dithian-2-ylmethyl)pyrazole-4-sulfonamide
CID 106078488
5-(aminomethyl)-N-(1-cyclobutylethyl)-1-propylpyrrole-3-sulfonamide
CID 106084836
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylthiophene-3-sulfonamide
CID 106078465
5-(aminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)-1-propylpyrrole-3-sulfonamide
CID 106064798
N-(1,4-dithian-2-ylmethyl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106078382
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
5-(aminomethyl)-1-propyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106092589

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide (CID 106078423) is 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide is CCCn1cc(S(=O)(=O)NCC2CSCCS2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide?
The InChIKey is ZNMHLGVMRMUOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S3/c1-2-3-16-9-13(6-11(16)7-14)21(17,18)15-8-12-10-19-4-5-20-12/h6,9,12,15H,2-5,7-8,10,14H2,1H3.
What are the key properties of 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide?
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide has a molecular weight of 349.55 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-1-propylpyrrole-3-sulfonamide is sourced from PubChem (CID 106078423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).