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

C23H21ClF4N2O5S — CID 91482830

IUPAC4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(O)c1ncc(C)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C23H21ClF4N2O5S/c1-12-9-14(20(29-11-12)21(31)19-17(25)5-4-6-18(19)34-2)22(35-3)30-36(32,33)13-7-8-16(24)15(10-13)23(26,27)28/h4-11,21-22,30-31H,1-3H3
InChIKeyOJLXHGPXEHQYDZ-UHFFFAOYSA-N
MW548.94 g/mol
LogP4.92
Rot. Bonds8

About 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 91482830) has the molecular formula C23H21ClF4N2O5S and a molecular weight of 548.94 g/mol. Its IUPAC name is 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID91482830
Molecular FormulaC23H21ClF4N2O5S
Molecular Weight548.94 g/mol
Exact Mass548.08
IUPAC Name4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(O)c1ncc(C)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C23H21ClF4N2O5S/c1-12-9-14(20(29-11-12)21(31)19-17(25)5-4-6-18(19)34-2)22(35-3)30-36(32,33)13-7-8-16(24)15(10-13)23(26,27)28/h4-11,21-22,30-31H,1-3H3
InChIKeyOJLXHGPXEHQYDZ-UHFFFAOYSA-N
XLogP4.92
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.94
LogP ≤ 54.92
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 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 91482830) is 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cccc(F)c1C(O)c1ncc(C)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC.
What is the InChIKey of 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OJLXHGPXEHQYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N2O5S/c1-12-9-14(20(29-11-12)21(31)19-17(25)5-4-6-18(19)34-2)22(35-3)30-36(32,33)13-7-8-16(24)15(10-13)23(26,27)28/h4-11,21-22,30-31H,1-3H3.
What are the key properties of 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 548.94 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-[(2-fluoro-6-methoxyphenyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91482830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).