5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide

C12H23N3O2S2 — CID 106078027

IUPAC5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCCCSC)cc1CN
InChIInChI=1S/C12H23N3O2S2/c1-3-15-10-12(8-11(15)9-13)19(16,17)14-6-4-5-7-18-2/h8,10,14H,3-7,9,13H2,1-2H3
InChIKeyJCWIZWNJCHBMHM-UHFFFAOYSA-N
MW305.47 g/mol
LogP1.39
Rot. Bonds9

About 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide

5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide (PubChem CID 106078027) has the molecular formula C12H23N3O2S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
PubChem CID106078027
Molecular FormulaC12H23N3O2S2
Molecular Weight305.47 g/mol
Exact Mass305.12
IUPAC Name5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCCCSC)cc1CN
InChIInChI=1S/C12H23N3O2S2/c1-3-15-10-12(8-11(15)9-13)19(16,17)14-6-4-5-7-18-2/h8,10,14H,3-7,9,13H2,1-2H3
InChIKeyJCWIZWNJCHBMHM-UHFFFAOYSA-N
XLogP1.39
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 51.39
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

5-(aminomethyl)-1-ethyl-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106093650
5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
CID 115522822
5-(aminomethyl)-1-ethyl-N-(3-methylbutyl)pyrrole-3-sulfonamide
CID 106059039
5-(aminomethyl)-1-ethyl-N-(3-propoxypropyl)pyrrole-3-sulfonamide
CID 106074138
5-(aminomethyl)-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-3-sulfonamide
CID 106095082
5-(aminomethyl)-N-(3-cyclopentylpropyl)-1-ethylpyrrole-3-sulfonamide
CID 106094516
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
5-(aminomethyl)-1-ethyl-N-[2-[2-methoxyethyl(methyl)amino]ethyl]pyrrole-3-sulfonamide
CID 106056421
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703
1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
CID 115522721
1-cyclopropyl-5-(hydroxymethyl)-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106002484
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide
CID 106090752

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide (CID 106078027) is 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NCCCCSC)cc1CN.
What is the InChIKey of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide?
The InChIKey is JCWIZWNJCHBMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S2/c1-3-15-10-12(8-11(15)9-13)19(16,17)14-6-4-5-7-18-2/h8,10,14H,3-7,9,13H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide?
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide has a molecular weight of 305.47 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106078027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).