N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide

C14H19BrF3NO3S — CID 58713029

IUPACN-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCN(CC(Br)CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19BrF3NO3S/c1-3-9-19(10-11(15)4-2)23(20,21)13-7-5-12(6-8-13)22-14(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyRHEXPSRBTSYFCZ-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.16
Rot. Bonds8

About N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide

N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 58713029) has the molecular formula C14H19BrF3NO3S and a molecular weight of 418.28 g/mol. Its IUPAC name is N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID58713029
Molecular FormulaC14H19BrF3NO3S
Molecular Weight418.28 g/mol
Exact Mass417.02
IUPAC NameN-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCN(CC(Br)CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H19BrF3NO3S/c1-3-9-19(10-11(15)4-2)23(20,21)13-7-5-12(6-8-13)22-14(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyRHEXPSRBTSYFCZ-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.16
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,N-dipropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 17154292
N-butyl-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
CID 71107488
N-(2-aminoethyl)-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 55103943
N,N-bis(prop-2-enyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154273
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
N,N-diethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]benzenesulfonamide
CID 55463875
3-[benzyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24555949
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
3-bromo-N-methyl-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
CID 170743723
4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]benzamide
CID 51098722
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
N-tert-butyl-2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetamide
CID 9189126

Frequently Asked Questions

What is the IUPAC name of N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide (CID 58713029) is N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide is CCCN(CC(Br)CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RHEXPSRBTSYFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO3S/c1-3-9-19(10-11(15)4-2)23(20,21)13-7-5-12(6-8-13)22-14(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide?
N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 418.28 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromobutyl)-N-propyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 58713029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).