2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide

C13H21BrN2O2S3 — CID 106091565

IUPAC2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
SMILESCCSC1CCC(NS(=O)(=O)c2cc(CNC)sc2Br)C1
InChIInChI=1S/C13H21BrN2O2S3/c1-3-19-10-5-4-9(6-10)16-21(17,18)12-7-11(8-15-2)20-13(12)14/h7,9-10,15-16H,3-6,8H2,1-2H3
InChIKeyYPSHAJJAVWQMQV-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.18
Rot. Bonds7

About 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide

2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106091565) has the molecular formula C13H21BrN2O2S3 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
PubChem CID106091565
Molecular FormulaC13H21BrN2O2S3
Molecular Weight413.43 g/mol
Exact Mass411.99
IUPAC Name2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
SMILESCCSC1CCC(NS(=O)(=O)c2cc(CNC)sc2Br)C1
InChIInChI=1S/C13H21BrN2O2S3/c1-3-19-10-5-4-9(6-10)16-21(17,18)12-7-11(8-15-2)20-13(12)14/h7,9-10,15-16H,3-6,8H2,1-2H3
InChIKeyYPSHAJJAVWQMQV-UHFFFAOYSA-N
XLogP3.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethylsulfanylcyclopentyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106091523
2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(hydroxymethyl)furan-3-sulfonamide
CID 106001344
4-bromo-N-(3-ethylsulfanylcyclopentyl)benzenesulfonamide
CID 113242763
2-bromo-N-(oxolan-3-yl)-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106072392
2-bromo-N-(2,2-dimethylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106071109
N-(3-ethylsulfanylcyclopentyl)-2-methylbenzenesulfonamide
CID 113248074
2-bromo-5-(methylaminomethyl)-N-(3-methylsulfanylcyclopentyl)furan-3-sulfonamide
CID 106092238
N-(3-ethylsulfanylcyclopentyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
CID 106001330
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106062831
2-bromo-N-(2-ethoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106086828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide (CID 106091565) is 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide is CCSC1CCC(NS(=O)(=O)c2cc(CNC)sc2Br)C1.
What is the InChIKey of 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is YPSHAJJAVWQMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S3/c1-3-19-10-5-4-9(6-10)16-21(17,18)12-7-11(8-15-2)20-13(12)14/h7,9-10,15-16H,3-6,8H2,1-2H3.
What are the key properties of 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 413.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-ethylsulfanylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106091565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).