N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline

C16H18BrNO2S — CID 80675061

IUPACN-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1N(CCBr)Cc1ccccc1
InChIInChI=1S/C16H18BrNO2S/c1-21(19,20)16-10-6-5-9-15(16)18(12-11-17)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyKVWPNYPYOUOTEH-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.49
Rot. Bonds6

About N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline

N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline (PubChem CID 80675061) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline
PubChem CID80675061
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccccc1N(CCBr)Cc1ccccc1
InChIInChI=1S/C16H18BrNO2S/c1-21(19,20)16-10-6-5-9-15(16)18(12-11-17)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyKVWPNYPYOUOTEH-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
CID 80671892
2-[benzyl(ethyl)amino]benzenesulfonyl chloride
CID 19798141
N-(5-bromopentyl)-N-methyl-2-methylsulfonylaniline
CID 107205127
N-(2-bromoethyl)-N-cyclopentyl-2-methylsulfonylaniline
CID 80669660
2-[N-benzyl-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 113222214
1-(N-ethyl-2-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79390069
N-benzyl-2-bromo-N-(2-bromoethyl)benzenesulfonamide
CID 80676433
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
3-(N-ethyl-2-methylsulfonylanilino)-2-methylpropanoic acid
CID 55123154
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831949
2-[benzyl(butyl)amino]benzaldehyde
CID 151381446

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline (CID 80675061) is N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline is CS(=O)(=O)c1ccccc1N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline?
The InChIKey is KVWPNYPYOUOTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-21(19,20)16-10-6-5-9-15(16)18(12-11-17)13-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline?
N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline has a molecular weight of 368.30 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-2-methylsulfonylaniline is sourced from PubChem (CID 80675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).