N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C18H25BrF3NO3S — CID 22567686

IUPACN-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(COCCCBr)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25BrF3NO3S/c1-23(16-7-3-14(4-8-16)13-26-12-2-11-19)27(24,25)17-9-5-15(6-10-17)18(20,21)22/h5-6,9-10,14,16H,2-4,7-8,11-13H2,1H3
InChIKeyXOOBPYVDKGRWDP-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.69
Rot. Bonds8

About N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567686) has the molecular formula C18H25BrF3NO3S and a molecular weight of 472.37 g/mol. Its IUPAC name is N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567686
Molecular FormulaC18H25BrF3NO3S
Molecular Weight472.37 g/mol
Exact Mass471.07
IUPAC NameN-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(COCCCBr)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25BrF3NO3S/c1-23(16-7-3-14(4-8-16)13-26-12-2-11-19)27(24,25)17-9-5-15(6-10-17)18(20,21)22/h5-6,9-10,14,16H,2-4,7-8,11-13H2,1H3
InChIKeyXOOBPYVDKGRWDP-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567686) is N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(COCCCBr)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XOOBPYVDKGRWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrF3NO3S/c1-23(16-7-3-14(4-8-16)13-26-12-2-11-19)27(24,25)17-9-5-15(6-10-17)18(20,21)22/h5-6,9-10,14,16H,2-4,7-8,11-13H2,1H3.
What are the key properties of N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 472.37 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromopropoxymethyl)cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).