3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide

C12H13BrN2O2S2 — CID 54927129

IUPAC3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNCc2csc(Br)c2)c1
InChIInChI=1S/C12H13BrN2O2S2/c13-12-5-10(8-18-12)7-15-6-9-2-1-3-11(4-9)19(14,16)17/h1-5,8,15H,6-7H2,(H2,14,16,17)
InChIKeyPERDJDWDOBGTLZ-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.45
Rot. Bonds5

About 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide

3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide (PubChem CID 54927129) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide
PubChem CID54927129
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNCc2csc(Br)c2)c1
InChIInChI=1S/C12H13BrN2O2S2/c13-12-5-10(8-18-12)7-15-6-9-2-1-3-11(4-9)19(14,16)17/h1-5,8,15H,6-7H2,(H2,14,16,17)
InChIKeyPERDJDWDOBGTLZ-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 66474654
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 61319103
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 54927107
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
3-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]benzenesulfonamide
CID 64592159
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]benzenesulfonamide
CID 66415356
3-[[(5-chlorofuran-2-yl)methylamino]methyl]benzenesulfonamide
CID 60859954
3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide
CID 62131867
3-[(2-phenylpropylamino)methyl]benzenesulfonamide
CID 60858820
3-[(octylamino)methyl]benzenesulfonamide
CID 60860115

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide (CID 54927129) is 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CNCc2csc(Br)c2)c1.
What is the InChIKey of 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide?
The InChIKey is PERDJDWDOBGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c13-12-5-10(8-18-12)7-15-6-9-2-1-3-11(4-9)19(14,16)17/h1-5,8,15H,6-7H2,(H2,14,16,17).
What are the key properties of 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide?
3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide has a molecular weight of 361.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 54927129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).