3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide

C12H19BrN2O2S — CID 75442618

IUPAC3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCNC(C)c1ccccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-10(11-6-3-4-7-12(11)13)15-8-5-9-18(16,17)14-2/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3
InChIKeyBPWWHNLAMHXMQN-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.04
Rot. Bonds7

About 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide

3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide (PubChem CID 75442618) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide
PubChem CID75442618
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide
SMILESCNS(=O)(=O)CCCNC(C)c1ccccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-10(11-6-3-4-7-12(11)13)15-8-5-9-18(16,17)14-2/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3
InChIKeyBPWWHNLAMHXMQN-UHFFFAOYSA-N
XLogP2.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-bromophenyl)ethylamino]ethanesulfonamide
CID 43551890
N-[1-(2-bromophenyl)ethyl]-7-methyloctan-1-amine
CID 43103321
(1R)-1-(2-bromophenyl)-N-(2-tert-butylsulfonylethyl)ethanamine
CID 106724120
N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
CID 81383416
N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
CID 81383342
N-[(1R)-1-(2-bromophenyl)ethyl]hexan-1-amine
CID 29285129
3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propane-1-sulfonamide
CID 94036457
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
N-methyl-3-[1-(5-methylfuran-2-yl)ethylamino]propane-1-sulfonamide
CID 75504665
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81375092
3-ethylsulfonyl-N-[1-(2-methylphenyl)ethyl]propan-1-amine
CID 65092891

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide (CID 75442618) is 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCNC(C)c1ccccc1Br.
What is the InChIKey of 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide?
The InChIKey is BPWWHNLAMHXMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10(11-6-3-4-7-12(11)13)15-8-5-9-18(16,17)14-2/h3-4,6-7,10,14-15H,5,8-9H2,1-2H3.
What are the key properties of 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide?
3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide has a molecular weight of 335.27 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 75442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).