N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine

C11H18BrNO2S2 — CID 106512728

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
SMILESCCC(C)S(=O)(=O)CCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S2/c1-3-9(2)17(14,15)5-4-13-7-11-6-10(12)8-16-11/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyYURNMWDNOZBWML-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.81
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine (PubChem CID 106512728) has the molecular formula C11H18BrNO2S2 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
PubChem CID106512728
Molecular FormulaC11H18BrNO2S2
Molecular Weight340.31 g/mol
Exact Mass339.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
SMILESCCC(C)S(=O)(=O)CCNCc1cc(Br)cs1
InChIInChI=1S/C11H18BrNO2S2/c1-3-9(2)17(14,15)5-4-13-7-11-6-10(12)8-16-11/h6,8-9,13H,3-5,7H2,1-2H3
InChIKeyYURNMWDNOZBWML-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
N-[(4-bromothiophen-2-yl)methyl]-2-cyclohexylsulfonylethanamine
CID 106513036
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
2-butan-2-ylsulfonyl-N-(furan-2-ylmethyl)ethanamine
CID 106512680
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine (CID 106512728) is N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine is CCC(C)S(=O)(=O)CCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine?
The InChIKey is YURNMWDNOZBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2S2/c1-3-9(2)17(14,15)5-4-13-7-11-6-10(12)8-16-11/h6,8-9,13H,3-5,7H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine has a molecular weight of 340.31 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine is sourced from PubChem (CID 106512728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).