N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C19H26F3NO4S — CID 22567662

IUPACN-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-14(24)4-3-13-27-17-9-7-16(8-10-17)23(2)28(25,26)18-11-5-15(6-12-18)19(20,21)22/h5-6,11-12,16-17H,3-4,7-10,13H2,1-2H3
InChIKeyWGSZPKPJTLDNJF-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.02
Rot. Bonds8

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

N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567662) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567662
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC NameN-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H26F3NO4S/c1-14(24)4-3-13-27-17-9-7-16(8-10-17)23(2)28(25,26)18-11-5-15(6-12-18)19(20,21)22/h5-6,11-12,16-17H,3-4,7-10,13H2,1-2H3
InChIKeyWGSZPKPJTLDNJF-UHFFFAOYSA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22567662) is N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is CC(=O)CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WGSZPKPJTLDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO4S/c1-14(24)4-3-13-27-17-9-7-16(8-10-17)23(2)28(25,26)18-11-5-15(6-12-18)19(20,21)22/h5-6,11-12,16-17H,3-4,7-10,13H2,1-2H3.
What are the key properties of N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4-oxopentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).