5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide

C13H21BrN2O2S3 — CID 106092428

IUPAC5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
SMILESCSC1(CNS(=O)(=O)c2cc(CN)sc2Br)CCCCC1
InChIInChI=1S/C13H21BrN2O2S3/c1-19-13(5-3-2-4-6-13)9-16-21(17,18)11-7-10(8-15)20-12(11)14/h7,16H,2-6,8-9,15H2,1H3
InChIKeyYQIMPNTZLYSWJJ-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.31
Rot. Bonds6

About 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide

5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide (PubChem CID 106092428) has the molecular formula C13H21BrN2O2S3 and a molecular weight of 413.43 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
PubChem CID106092428
Molecular FormulaC13H21BrN2O2S3
Molecular Weight413.43 g/mol
Exact Mass411.99
IUPAC Name5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
SMILESCSC1(CNS(=O)(=O)c2cc(CN)sc2Br)CCCCC1
InChIInChI=1S/C13H21BrN2O2S3/c1-19-13(5-3-2-4-6-13)9-16-21(17,18)11-7-10(8-15)20-12(11)14/h7,16H,2-6,8-9,15H2,1H3
InChIKeyYQIMPNTZLYSWJJ-UHFFFAOYSA-N
XLogP3.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclopentyl)methyl]furan-3-sulfonamide
CID 106090522
2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106093210
5-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
CID 106001847
4-(aminomethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]thiophene-2-sulfonamide
CID 106090565
4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090585
5-(aminomethyl)-2,4-dimethyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090652
5-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106000848
5-(hydroxymethyl)-4-methyl-N-[(1-methylsulfanylcyclopentyl)methyl]thiophene-2-sulfonamide
CID 106000739
5-(aminomethyl)-2-bromo-N-[2-(dimethylamino)ethyl]thiophene-3-sulfonamide
CID 114138920
5-(aminomethyl)-N-[[1-(dimethylamino)cyclopentyl]methyl]-2-methylthiophene-3-sulfonamide
CID 106076875
5-(aminomethyl)-2-bromo-N-(2-ethoxyethyl)thiophene-3-sulfonamide
CID 106020201
5-(aminomethyl)-2-bromo-N-[4-(dimethylamino)butyl]thiophene-3-sulfonamide
CID 106051850

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide (CID 106092428) is 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide is CSC1(CNS(=O)(=O)c2cc(CN)sc2Br)CCCCC1.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide?
The InChIKey is YQIMPNTZLYSWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S3/c1-19-13(5-3-2-4-6-13)9-16-21(17,18)11-7-10(8-15)20-12(11)14/h7,16H,2-6,8-9,15H2,1H3.
What are the key properties of 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide?
5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide has a molecular weight of 413.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 106092428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).