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

C12H18BrNO3S — CID 55171538

IUPACN-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-10(11-4-6-12(13)7-5-11)14-18(15,16)9-3-8-17-2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyMVWPAXHDBNLUGE-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.47
Rot. Bonds7

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

N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide (PubChem CID 55171538) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
PubChem CID55171538
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO3S/c1-10(11-4-6-12(13)7-5-11)14-18(15,16)9-3-8-17-2/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyMVWPAXHDBNLUGE-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide
CID 106049535
N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-methoxyethanesulfonamide
CID 95733792
N-[1-(4-bromophenyl)ethyl]-2-(propylamino)ethanesulfonamide
CID 106049594
2-methoxy-N-(1-phenylethyl)ethanesulfonamide
CID 71683981
N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
CID 106833750
N-[1-(4-tert-butylphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 60958604
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037887
1-(4-bromophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]methanesulfonamide
CID 93488201
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
N-[(1S)-1-(4-propylphenyl)ethyl]butane-1-sulfonamide
CID 26001989
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloropropane-1-sulfonamide
CID 54877751

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide (CID 55171538) is N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is MVWPAXHDBNLUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-10(11-4-6-12(13)7-5-11)14-18(15,16)9-3-8-17-2/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide?
N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 55171538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).