N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide

C12H15BrF3NO2S — CID 114297627

IUPACN-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)NCCC(C)Br
InChIInChI=1S/C12H15BrF3NO2S/c1-8(13)6-7-17-20(18,19)11-5-3-4-10(9(11)2)12(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyVKBLYGQCPSHJKF-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.47
Rot. Bonds5

About N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide

N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 114297627) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID114297627
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)NCCC(C)Br
InChIInChI=1S/C12H15BrF3NO2S/c1-8(13)6-7-17-20(18,19)11-5-3-4-10(9(11)2)12(14,15)16/h3-5,8,17H,6-7H2,1-2H3
InChIKeyVKBLYGQCPSHJKF-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
N-(2-methoxypropyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 102697610
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
CID 99819169
3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 61126637
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104593954
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
3-amino-2-methyl-N-(7-methyloctyl)benzenesulfonamide
CID 107814631

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 114297627) is N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide is Cc1c(C(F)(F)F)cccc1S(=O)(=O)NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VKBLYGQCPSHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-8(13)6-7-17-20(18,19)11-5-3-4-10(9(11)2)12(14,15)16/h3-5,8,17H,6-7H2,1-2H3.
What are the key properties of N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-2-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 114297627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).