N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide

C12H19BrN2O2S — CID 106049535

IUPACN-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C12H19BrN2O2S/c1-10(11-4-6-12(13)7-5-11)15-18(16,17)9-3-8-14-2/h4-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyCGQIAFLKTCNQQN-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.04
Rot. Bonds7

About N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide

N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide (PubChem CID 106049535) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide
PubChem CID106049535
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide
SMILESCNCCCS(=O)(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C12H19BrN2O2S/c1-10(11-4-6-12(13)7-5-11)15-18(16,17)9-3-8-14-2/h4-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyCGQIAFLKTCNQQN-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

N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 55171538
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
N-[1-(4-bromophenyl)ethyl]-2-(propylamino)ethanesulfonamide
CID 106049594
N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
CID 106833750
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037887
1-(4-bromophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]methanesulfonamide
CID 93488201
3-(cyclopropylamino)-N-[1-(4-methoxyphenyl)ethyl]propane-1-sulfonamide
CID 106070641
4-(ethylamino)-N-[1-(4-methylphenyl)ethyl]butane-1-sulfonamide
CID 106011733
N-[1-(4-bromophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119753158
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethanesulfonamide
CID 103912645
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide (CID 106049535) is N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide is CNCCCS(=O)(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
The InChIKey is CGQIAFLKTCNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10(11-4-6-12(13)7-5-11)15-18(16,17)9-3-8-14-2/h4-7,10,14-15H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide?
N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-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 N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 106049535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).