2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide

C12H21BrN2O3S2 — CID 106068580

IUPAC2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
SMILESCCCC(COC)NS(=O)(=O)c1cc(CNC)sc1Br
InChIInChI=1S/C12H21BrN2O3S2/c1-4-5-9(8-18-3)15-20(16,17)11-6-10(7-14-2)19-12(11)13/h6,9,14-15H,4-5,7-8H2,1-3H3
InChIKeyWWICTOLNHUSJMU-UHFFFAOYSA-N
MW385.35 g/mol
LogP2.32
Rot. Bonds9

About 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide

2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide (PubChem CID 106068580) has the molecular formula C12H21BrN2O3S2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
PubChem CID106068580
Molecular FormulaC12H21BrN2O3S2
Molecular Weight385.35 g/mol
Exact Mass384.02
IUPAC Name2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
SMILESCCCC(COC)NS(=O)(=O)c1cc(CNC)sc1Br
InChIInChI=1S/C12H21BrN2O3S2/c1-4-5-9(8-18-3)15-20(16,17)11-6-10(7-14-2)19-12(11)13/h6,9,14-15H,4-5,7-8H2,1-3H3
InChIKeyWWICTOLNHUSJMU-UHFFFAOYSA-N
XLogP2.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-bromo-N-(1-methoxypentan-2-yl)thiophene-3-sulfonamide
CID 106068581
2-bromo-N-(3-methoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106050876
2-bromo-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)thiophene-3-sulfonamide
CID 106018991
2-bromo-N-(2-ethoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106086828
2-bromo-N-pentan-2-yl-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106046367
2-bromo-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077638
2-bromo-5-[(cyclopropylamino)methyl]-N-pentan-2-ylthiophene-3-sulfonamide
CID 106046551
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 106158328
2-bromo-5-(methylaminomethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]thiophene-3-sulfonamide
CID 106218496
N-(1-methoxy-3-methylbutan-2-yl)-2-methyl-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068684
1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 103541579
2-bromo-N-(1-methylsulfanylbutan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106083789

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
The IUPAC name of 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide (CID 106068580) is 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide is CCCC(COC)NS(=O)(=O)c1cc(CNC)sc1Br.
What is the InChIKey of 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
The InChIKey is WWICTOLNHUSJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O3S2/c1-4-5-9(8-18-3)15-20(16,17)11-6-10(7-14-2)19-12(11)13/h6,9,14-15H,4-5,7-8H2,1-3H3.
What are the key properties of 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide?
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide has a molecular weight of 385.35 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide is sourced from PubChem (CID 106068580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).