N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline

C13H20BrNO2S — CID 107205127

IUPACN-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline
SMILESCN(CCCCCBr)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H20BrNO2S/c1-15(11-7-3-6-10-14)12-8-4-5-9-13(12)18(2,16)17/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyJUSTZHBODSDULB-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.09
Rot. Bonds7

About N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline

N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline (PubChem CID 107205127) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline
PubChem CID107205127
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline
SMILESCN(CCCCCBr)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H20BrNO2S/c1-15(11-7-3-6-10-14)12-8-4-5-9-13(12)18(2,16)17/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyJUSTZHBODSDULB-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline 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-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
CID 80671892
5-(2-ethylsulfonyl-N-methylanilino)pentan-1-ol
CID 107203413
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
1-(N-methyl-2-methylsulfonylanilino)propan-2-ol
CID 62335208
2-[9-bromononyl(methyl)amino]benzonitrile
CID 105343840
N-cyclopropyl-N'-methyl-N'-(2-methylsulfonylphenyl)ethane-1,2-diamine
CID 62587825
N'-methyl-N-(2-methylpropyl)-N'-(2-methylsulfonylphenyl)ethane-1,2-diamine
CID 62593915
N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline
CID 80675061
N-methyl-2-methylsulfonyl-N-(2-piperazin-1-ylethyl)aniline
CID 63266177
N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
CID 80669660
1-[(N-methyl-2-methylsulfonylanilino)methyl]cyclopentan-1-ol
CID 115868665
1-(6-bromohexylsulfonyl)-2-methylbenzene
CID 67518368

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline?
The IUPAC name of N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline (CID 107205127) is N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline.
What is the SMILES notation for N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline?
The canonical SMILES for N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline is CN(CCCCCBr)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline?
The InChIKey is JUSTZHBODSDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-15(11-7-3-6-10-14)12-8-4-5-9-13(12)18(2,16)17/h4-5,8-9H,3,6-7,10-11H2,1-2H3.
What are the key properties of N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline?
N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline has a molecular weight of 334.28 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline is sourced from PubChem (CID 107205127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).