N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

C22H19ClF4N2O5S — CID 91467679

IUPACN-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(O)c1ncc(Cl)cc1C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C22H19ClF4N2O5S/c1-33-17-8-4-7-16(24)18(17)20(30)19-15(10-13(23)11-28-19)21(34-2)29-35(31,32)14-6-3-5-12(9-14)22(25,26)27/h3-11,20-21,29-30H,1-2H3
InChIKeyDUIWOCGNYVWUQF-UHFFFAOYSA-N
MW534.92 g/mol
LogP4.61
Rot. Bonds8

About N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 91467679) has the molecular formula C22H19ClF4N2O5S and a molecular weight of 534.92 g/mol. Its IUPAC name is N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID91467679
Molecular FormulaC22H19ClF4N2O5S
Molecular Weight534.92 g/mol
Exact Mass534.06
IUPAC NameN-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(O)c1ncc(Cl)cc1C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C22H19ClF4N2O5S/c1-33-17-8-4-7-16(24)18(17)20(30)19-15(10-13(23)11-28-19)21(34-2)29-35(31,32)14-6-3-5-12(9-14)22(25,26)27/h3-11,20-21,29-30H,1-2H3
InChIKeyDUIWOCGNYVWUQF-UHFFFAOYSA-N
XLogP4.61
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.92
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 91467679) is N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cccc(F)c1C(O)c1ncc(Cl)cc1C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)OC.
What is the InChIKey of N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DUIWOCGNYVWUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N2O5S/c1-33-17-8-4-7-16(24)18(17)20(30)19-15(10-13(23)11-28-19)21(34-2)29-35(31,32)14-6-3-5-12(9-14)22(25,26)27/h3-11,20-21,29-30H,1-2H3.
What are the key properties of N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 534.92 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91467679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).