N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide

C12H15BrF3NO2S — CID 106441691

IUPACN-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)N(C)CCCBr
InChIInChI=1S/C12H15BrF3NO2S/c1-9-10(12(14,15)16)5-3-6-11(9)20(18,19)17(2)8-4-7-13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyCOIUJVLUQYDWPB-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.42
Rot. Bonds5

About N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide

N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 106441691) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID106441691
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)N(C)CCCBr
InChIInChI=1S/C12H15BrF3NO2S/c1-9-10(12(14,15)16)5-3-6-11(9)20(18,19)17(2)8-4-7-13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyCOIUJVLUQYDWPB-UHFFFAOYSA-N
XLogP3.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide (CID 106441691) is N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide is Cc1c(C(F)(F)F)cccc1S(=O)(=O)N(C)CCCBr.
What is the InChIKey of N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is COIUJVLUQYDWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-9-10(12(14,15)16)5-3-6-11(9)20(18,19)17(2)8-4-7-13/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N,2-dimethyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 106441691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).