N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide

C13H20BrNO2S — CID 80669812

IUPACN-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H20BrNO2S/c1-2-3-10-15(11-9-14)18(16,17)12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChIKeyWNNFQTHOHFSITM-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.01
Rot. Bonds8

About N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide

N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide (PubChem CID 80669812) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
PubChem CID80669812
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide
SMILESCCCCN(CCBr)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H20BrNO2S/c1-2-3-10-15(11-9-14)18(16,17)12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3
InChIKeyWNNFQTHOHFSITM-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N-butyl-1-phenylmethanesulfonamide
CID 63766951
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
N-dodecyl-N-[2-(hydroxyamino)oxyethyl]-1-phenylmethanesulfonamide
CID 54016004
1-(4-aminophenyl)-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
CID 61111090
1-(2-aminophenyl)-N,N-dibutylmethanesulfonamide
CID 62020523
N-[benzylsulfonyl(pentyl)amino]sulfanyl-N-pentyl-1-phenylmethanesulfonamide
CID 21404304
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-phenylmethanesulfonamide
CID 63287056
2-[benzylsulfonyl(propyl)amino]-N'-hydroxyethanimidamide
CID 76927546
N-(2-bromoethyl)-N-butyl-2-(trifluoromethyl)benzenesulfonamide
CID 80669345
N-(2-bromoethyl)-N-butyl-1-cyclopropylmethanesulfonamide
CID 80669821
N-(2-cyanoethyl)-N-ethyl-1-phenylmethanesulfonamide
CID 54992479

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide (CID 80669812) is N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide is CCCCN(CCBr)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide?
The InChIKey is WNNFQTHOHFSITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-2-3-10-15(11-9-14)18(16,17)12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide?
N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 80669812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).