4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide

C14H17BrN2O2S2 — CID 102832081

IUPAC4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
SMILESCc1sc(CNC(C)c2ccc(S(N)(=O)=O)cc2)cc1Br
InChIInChI=1S/C14H17BrN2O2S2/c1-9(17-8-12-7-14(15)10(2)20-12)11-3-5-13(6-4-11)21(16,18)19/h3-7,9,17H,8H2,1-2H3,(H2,16,18,19)
InChIKeyJQWLZOYCBDXZFF-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.32
Rot. Bonds5

About 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide

4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide (PubChem CID 102832081) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
PubChem CID102832081
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC Name4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
SMILESCc1sc(CNC(C)c2ccc(S(N)(=O)=O)cc2)cc1Br
InChIInChI=1S/C14H17BrN2O2S2/c1-9(17-8-12-7-14(15)10(2)20-12)11-3-5-13(6-4-11)21(16,18)19/h3-7,9,17H,8H2,1-2H3,(H2,16,18,19)
InChIKeyJQWLZOYCBDXZFF-UHFFFAOYSA-N
XLogP3.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
4-[1-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
CID 43426311
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 102836873
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 102833458
3-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 62055705
4-[1-[(3-aminothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 66386535
4-[1-[2-(tert-butylamino)ethylamino]ethyl]benzenesulfonamide
CID 107444925
4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide
CID 43096431

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide (CID 102832081) is 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide is Cc1sc(CNC(C)c2ccc(S(N)(=O)=O)cc2)cc1Br.
What is the InChIKey of 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is JQWLZOYCBDXZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-9(17-8-12-7-14(15)10(2)20-12)11-3-5-13(6-4-11)21(16,18)19/h3-7,9,17H,8H2,1-2H3,(H2,16,18,19).
What are the key properties of 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide?
4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 102832081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).