4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid

C21H24F3NO5S — CID 45488925

IUPAC4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CN1CCC(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23NO3S.C2HF3O2/c1-23-19-10-6-5-7-16(19)15-20-13-11-18(12-14-20)24(21,22)17-8-3-2-4-9-17;3-2(4,5)1(6)7/h2-10,18H,11-15H2,1H3;(H,6,7)
InChIKeyHEHAHIOLXFFXAU-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.77
Rot. Bonds5

About 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid

4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 45488925) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID45488925
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CN1CCC(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23NO3S.C2HF3O2/c1-23-19-10-6-5-7-16(19)15-20-13-11-18(12-14-20)24(21,22)17-8-3-2-4-9-17;3-2(4,5)1(6)7/h2-10,18H,11-15H2,1H3;(H,6,7)
InChIKeyHEHAHIOLXFFXAU-UHFFFAOYSA-N
XLogP3.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid (CID 45488925) is 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid is COc1ccccc1CN1CCC(S(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is HEHAHIOLXFFXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S.C2HF3O2/c1-23-19-10-6-5-7-16(19)15-20-13-11-18(12-14-20)24(21,22)17-8-3-2-4-9-17;3-2(4,5)1(6)7/h2-10,18H,11-15H2,1H3;(H,6,7).
What are the key properties of 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid?
4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-[(2-methoxyphenyl)methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45488925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).