4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide

C13H14Br2N2O2S2 — CID 102835092

IUPAC4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C13H14Br2N2O2S2/c14-12-7-10(20-13(12)15)8-17-6-5-9-1-3-11(4-2-9)21(16,18)19/h1-4,7,17H,5-6,8H2,(H2,16,18,19)
InChIKeyPXVFNPNTJFHWQF-UHFFFAOYSA-N
MW454.21 g/mol
LogP3.25
Rot. Bonds6

About 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide

4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide (PubChem CID 102835092) has the molecular formula C13H14Br2N2O2S2 and a molecular weight of 454.21 g/mol. Its IUPAC name is 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
PubChem CID102835092
Molecular FormulaC13H14Br2N2O2S2
Molecular Weight454.21 g/mol
Exact Mass451.89
IUPAC Name4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C13H14Br2N2O2S2/c14-12-7-10(20-13(12)15)8-17-6-5-9-1-3-11(4-2-9)21(16,18)19/h1-4,7,17H,5-6,8H2,(H2,16,18,19)
InChIKeyPXVFNPNTJFHWQF-UHFFFAOYSA-N
XLogP3.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine
CID 102830835
4-[2-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]ethyl]benzenesulfonamide
CID 119126639
4-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17332241
2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
CID 106333932
4-[2-(pyridin-4-ylmethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 17292493
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
4-[2-(pyridin-3-ylmethylamino)ethyl]benzenesulfonamide
CID 4718104
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227830
(4,5-dibromothiophen-2-yl)methylhydrazine
CID 80536373

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide (CID 102835092) is 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNCc2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is PXVFNPNTJFHWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S2/c14-12-7-10(20-13(12)15)8-17-6-5-9-1-3-11(4-2-9)21(16,18)19/h1-4,7,17H,5-6,8H2,(H2,16,18,19).
What are the key properties of 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 454.21 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 102835092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).