5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide

C11H21N3O2S2 — CID 106078000

IUPAC5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCCCSC)c[nH]1
InChIInChI=1S/C11H21N3O2S2/c1-12-8-10-7-11(9-13-10)18(15,16)14-5-3-4-6-17-2/h7,9,12-14H,3-6,8H2,1-2H3
InChIKeyCVSPYLLXHLXSRD-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.16
Rot. Bonds9

About 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide

5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide (PubChem CID 106078000) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide
PubChem CID106078000
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Name5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCCCSC)c[nH]1
InChIInChI=1S/C11H21N3O2S2/c1-12-8-10-7-11(9-13-10)18(15,16)14-5-3-4-6-17-2/h7,9,12-14H,3-6,8H2,1-2H3
InChIKeyCVSPYLLXHLXSRD-UHFFFAOYSA-N
XLogP1.16
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1H-pyrrole-3-sulfonamide
CID 114142660
N-(cyclobutylmethyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106024324
5-(methylaminomethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106082645
5-(methylaminomethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106411219
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43525958
5-(methylaminomethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-pyrrole-3-sulfonamide
CID 106073600
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
N-(3,5-dichlorophenyl)-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106058909
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
1-methyl-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 106063695

Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide?
The IUPAC name of 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide (CID 106078000) is 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide?
The canonical SMILES for 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide is CNCc1cc(S(=O)(=O)NCCCCSC)c[nH]1.
What is the InChIKey of 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide?
The InChIKey is CVSPYLLXHLXSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S2/c1-12-8-10-7-11(9-13-10)18(15,16)14-5-3-4-6-17-2/h7,9,12-14H,3-6,8H2,1-2H3.
What are the key properties of 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide?
5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide has a molecular weight of 291.44 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)-1H-pyrrole-3-sulfonamide is sourced from PubChem (CID 106078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).