N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide

C20H21F3N6O3S — CID 167367556

IUPACN-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2nn[nH]n2)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C20H21F3N6O3S/c1-32-17-8-5-13(19-24-27-28-25-19)11-15(17)26-33(30,31)18-12-14(20(21,22)23)6-7-16(18)29-9-3-2-4-10-29/h5-8,11-12,26H,2-4,9-10H2,1H3,(H,24,25,27,28)
InChIKeyLQRJVSFEPKCYIX-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.69
Rot. Bonds6

About N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide

N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 167367556) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide
PubChem CID167367556
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC NameN-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(-c2nn[nH]n2)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C20H21F3N6O3S/c1-32-17-8-5-13(19-24-27-28-25-19)11-15(17)26-33(30,31)18-12-14(20(21,22)23)6-7-16(18)29-9-3-2-4-10-29/h5-8,11-12,26H,2-4,9-10H2,1H3,(H,24,25,27,28)
InChIKeyLQRJVSFEPKCYIX-UHFFFAOYSA-N
XLogP3.69
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide (CID 167367556) is N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide is COc1ccc(-c2nn[nH]n2)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LQRJVSFEPKCYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c1-32-17-8-5-13(19-24-27-28-25-19)11-15(17)26-33(30,31)18-12-14(20(21,22)23)6-7-16(18)29-9-3-2-4-10-29/h5-8,11-12,26H,2-4,9-10H2,1H3,(H,24,25,27,28).
What are the key properties of N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide?
N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 482.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]-2-piperidin-1-yl-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 167367556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).