4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide

C15H17BrN2O2S — CID 43096431

IUPAC4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide
SMILESCC(NCc1ccc(S(N)(=O)=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C15H17BrN2O2S/c1-11(13-3-2-4-14(16)9-13)18-10-12-5-7-15(8-6-12)21(17,19)20/h2-9,11,18H,10H2,1H3,(H2,17,19,20)
InChIKeyZXXUOUVYMVCICC-UHFFFAOYSA-N
MW369.28 g/mol
LogP2.95
Rot. Bonds5

About 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide

4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide (PubChem CID 43096431) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide
PubChem CID43096431
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide
SMILESCC(NCc1ccc(S(N)(=O)=O)cc1)c1cccc(Br)c1
InChIInChI=1S/C15H17BrN2O2S/c1-11(13-3-2-4-14(16)9-13)18-10-12-5-7-15(8-6-12)21(17,19)20/h2-9,11,18H,10H2,1H3,(H2,17,19,20)
InChIKeyZXXUOUVYMVCICC-UHFFFAOYSA-N
XLogP2.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(3-chlorophenyl)ethylamino]methyl]benzenesulfonamide
CID 43093327
4-[1-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
CID 43426311
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 81437241
1-(3-bromophenyl)-N-[(3,4-dichlorophenyl)methyl]ethanamine
CID 43426655
1-(3-bromophenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758584
1-(3-bromophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethanamine
CID 43426685
(1R)-1-(3-bromophenyl)-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104797063
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide (CID 43096431) is 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide is CC(NCc1ccc(S(N)(=O)=O)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide?
The InChIKey is ZXXUOUVYMVCICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11(13-3-2-4-14(16)9-13)18-10-12-5-7-15(8-6-12)21(17,19)20/h2-9,11,18H,10H2,1H3,(H2,17,19,20).
What are the key properties of 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide?
4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromophenyl)ethylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 43096431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).