5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C23H22F3N3O5S2 — CID 57430678

IUPAC5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O5S2/c24-23(25,26)20-8-7-19(35(30,31)18-4-2-1-3-5-18)14-21(20)36(32,33)28-16-17-6-9-22(27-15-17)29-10-12-34-13-11-29/h1-9,14-15,28H,10-13,16H2
InChIKeyJAXFGLPWEGQDFD-UHFFFAOYSA-N
MW541.57 g/mol
LogP3.25
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57430678) has the molecular formula C23H22F3N3O5S2 and a molecular weight of 541.57 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57430678
Molecular FormulaC23H22F3N3O5S2
Molecular Weight541.57 g/mol
Exact Mass541.10
IUPAC Name5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O5S2/c24-23(25,26)20-8-7-19(35(30,31)18-4-2-1-3-5-18)14-21(20)36(32,33)28-16-17-6-9-22(27-15-17)29-10-12-34-13-11-29/h1-9,14-15,28H,10-13,16H2
InChIKeyJAXFGLPWEGQDFD-UHFFFAOYSA-N
XLogP3.25
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 57430678) is 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1ccc(N2CCOCC2)nc1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JAXFGLPWEGQDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5S2/c24-23(25,26)20-8-7-19(35(30,31)18-4-2-1-3-5-18)14-21(20)36(32,33)28-16-17-6-9-22(27-15-17)29-10-12-34-13-11-29/h1-9,14-15,28H,10-13,16H2.
What are the key properties of 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 541.57 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57430678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).