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

C14H25N3O2S2 — CID 106090752

IUPAC5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2CCC(SC)CC2)cc1CN
InChIInChI=1S/C14H25N3O2S2/c1-3-17-10-14(8-12(17)9-15)21(18,19)16-11-4-6-13(20-2)7-5-11/h8,10-11,13,16H,3-7,9,15H2,1-2H3
InChIKeyDXMLWGAIIHXFME-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.92
Rot. Bonds6

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

5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide (PubChem CID 106090752) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide
PubChem CID106090752
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NC2CCC(SC)CC2)cc1CN
InChIInChI=1S/C14H25N3O2S2/c1-3-17-10-14(8-12(17)9-15)21(18,19)16-11-4-6-13(20-2)7-5-11/h8,10-11,13,16H,3-7,9,15H2,1-2H3
InChIKeyDXMLWGAIIHXFME-UHFFFAOYSA-N
XLogP1.92
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-1-ethyl-N-(3-ethylsulfanylcyclopentyl)pyrrole-3-sulfonamide
CID 106091498
5-(aminomethyl)-N-(4,4-dimethylcyclohexyl)-1-ethylpyrrole-3-sulfonamide
CID 106068913
1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 104655228
3-(aminomethyl)-N-(4-methylsulfanylcyclohexyl)benzenesulfonamide
CID 106090779
5-(aminomethyl)-N-(1,3-dimethylpiperidin-4-yl)-1-ethylpyrrole-3-sulfonamide
CID 106083043
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
CID 106078027
5-(aminomethyl)-N-(3-cyclopentylpropyl)-1-ethylpyrrole-3-sulfonamide
CID 106094516
5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-1-ethylpyrrole-3-sulfonamide
CID 106079056
5-(aminomethyl)-1-ethyl-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106093650
5-[(cyclopropylamino)methyl]-1-ethyl-N-(oxolan-3-yl)pyrrole-3-sulfonamide
CID 106072562
5-(aminomethyl)-1-ethyl-N-(3-methylbutyl)pyrrole-3-sulfonamide
CID 106059039

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide (CID 106090752) is 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NC2CCC(SC)CC2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide?
The InChIKey is DXMLWGAIIHXFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-3-17-10-14(8-12(17)9-15)21(18,19)16-11-4-6-13(20-2)7-5-11/h8,10-11,13,16H,3-7,9,15H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide?
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide has a molecular weight of 331.51 g/mol, XLogP of 1.92, 6 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-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 106090752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).