5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide

C12H22N2O2S3 — CID 106084683

IUPAC5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CN)sc1C
InChIInChI=1S/C12H22N2O2S3/c1-4-17-6-5-9(2)14-19(15,16)12-7-11(8-13)18-10(12)3/h7,9,14H,4-6,8,13H2,1-3H3
InChIKeyXWEPEZLGQRDLSM-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.33
Rot. Bonds8

About 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide

5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide (PubChem CID 106084683) has the molecular formula C12H22N2O2S3 and a molecular weight of 322.52 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
PubChem CID106084683
Molecular FormulaC12H22N2O2S3
Molecular Weight322.52 g/mol
Exact Mass322.08
IUPAC Name5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(CN)sc1C
InChIInChI=1S/C12H22N2O2S3/c1-4-17-6-5-9(2)14-19(15,16)12-7-11(8-13)18-10(12)3/h7,9,14H,4-6,8,13H2,1-3H3
InChIKeyXWEPEZLGQRDLSM-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.33
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-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 115690382
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 106084568
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
5-(aminomethyl)-N-(2-ethoxypropyl)-2-methylthiophene-3-sulfonamide
CID 106078844
N-(4-ethylsulfanylbutan-2-yl)-2,6-dimethyl-4-(methylamino)benzenesulfonamide
CID 107329229
5-(aminomethyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methylthiophene-3-sulfonamide
CID 106059671
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
5-(aminomethyl)-N-(2-ethyl-2-methylsulfanylbutyl)-2-methylthiophene-3-sulfonamide
CID 106092360
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide (CID 106084683) is 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(CN)sc1C.
What is the InChIKey of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide?
The InChIKey is XWEPEZLGQRDLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S3/c1-4-17-6-5-9(2)14-19(15,16)12-7-11(8-13)18-10(12)3/h7,9,14H,4-6,8,13H2,1-3H3.
What are the key properties of 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide?
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide has a molecular weight of 322.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 106084683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).