4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide

C14H19BrF3NO3S — CID 3427000

IUPAC4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H19BrF3NO3S/c1-3-4-5-6-10(2)19-23(20,21)13-8-7-11(15)9-12(13)22-14(16,17)18/h7-10,19H,3-6H2,1-2H3
InChIKeyYZLILSFUGHNNCP-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.59
Rot. Bonds8

About 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 3427000) has the molecular formula C14H19BrF3NO3S and a molecular weight of 418.28 g/mol. Its IUPAC name is 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID3427000
Molecular FormulaC14H19BrF3NO3S
Molecular Weight418.28 g/mol
Exact Mass417.02
IUPAC Name4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C14H19BrF3NO3S/c1-3-4-5-6-10(2)19-23(20,21)13-8-7-11(15)9-12(13)22-14(16,17)18/h7-10,19H,3-6H2,1-2H3
InChIKeyYZLILSFUGHNNCP-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-N-hexan-2-ylbenzenesulfonamide
CID 116528564
4-bromo-N-(2,2-dimethoxyethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3866448
methyl 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]hexanoate
CID 3865702
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 4997303
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
4-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 74227940
5-bromo-2-methoxy-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510421
4-bromo-N-(3-hydroxy-2,2-dimethylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3768511
ethyl 3-benzylsulfanyl-2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 3703624
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
tert-butyl N-[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 162639899
2-amino-4-bromo-N-pentan-2-ylbenzenesulfonamide
CID 43258160

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide (CID 3427000) is 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide is CCCCCC(C)NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YZLILSFUGHNNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO3S/c1-3-4-5-6-10(2)19-23(20,21)13-8-7-11(15)9-12(13)22-14(16,17)18/h7-10,19H,3-6H2,1-2H3.
What are the key properties of 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 418.28 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-heptan-2-yl-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 3427000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).