N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide

C15H17BrN2O2S — CID 43550366

IUPACN-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide
SMILESCC(c1cccc(N)c1)N(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H17BrN2O2S/c1-11(12-6-5-7-13(17)10-12)18(2)21(19,20)15-9-4-3-8-14(15)16/h3-11H,17H2,1-2H3
InChIKeyNWNQYZFLYZDGCV-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.41
Rot. Bonds4

About N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide

N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide (PubChem CID 43550366) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide
PubChem CID43550366
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC NameN-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide
SMILESCC(c1cccc(N)c1)N(C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C15H17BrN2O2S/c1-11(12-6-5-7-13(17)10-12)18(2)21(19,20)15-9-4-3-8-14(15)16/h3-11H,17H2,1-2H3
InChIKeyNWNQYZFLYZDGCV-UHFFFAOYSA-N
XLogP3.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[1-(2-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 138999711
2-bromo-N,4-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 60732273
N-[1-(3-aminophenyl)ethyl]-N,3-dimethylbutane-1-sulfonamide
CID 63857119
5-amino-2-fluoro-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 61109520
N-[1-(3-aminophenyl)ethyl]-3-fluoro-N-methylpyridine-2-sulfonamide
CID 103298569
methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
CID 114461600
3-bromo-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 46557682
3-amino-N-methyl-N-(1-pyridin-4-ylethyl)benzenesulfonamide
CID 61140353
3-(2-bromophenyl)sulfonylaniline
CID 125425326
3-[1-(2-bromophenoxy)ethyl]aniline
CID 61262951
5-bromo-N,2-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 60660954
ethyl 3-bromo-4-[methyl-[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 39999220

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide (CID 43550366) is N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide is CC(c1cccc(N)c1)N(C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide?
The InChIKey is NWNQYZFLYZDGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11(12-6-5-7-13(17)10-12)18(2)21(19,20)15-9-4-3-8-14(15)16/h3-11H,17H2,1-2H3.
What are the key properties of N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide?
N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-2-bromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 43550366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).