4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one

C20H26N2O4S — CID 69374204

IUPAC4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc(CC3CCCCNCC3)c(O)c2=O)cc1
InChIInChI=1S/C20H26N2O4S/c1-15-5-7-18(8-6-15)27(25,26)22-13-10-17(19(23)20(22)24)14-16-4-2-3-11-21-12-9-16/h5-8,10,13,16,21,23H,2-4,9,11-12,14H2,1H3
InChIKeyMUCIPVVDHOICPN-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.42
Rot. Bonds4

About 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one

4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one (PubChem CID 69374204) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one.

Molecular Properties

Compound Name4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
PubChem CID69374204
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc(CC3CCCCNCC3)c(O)c2=O)cc1
InChIInChI=1S/C20H26N2O4S/c1-15-5-7-18(8-6-15)27(25,26)22-13-10-17(19(23)20(22)24)14-16-4-2-3-11-21-12-9-16/h5-8,10,13,16,21,23H,2-4,9,11-12,14H2,1H3
InChIKeyMUCIPVVDHOICPN-UHFFFAOYSA-N
XLogP2.42
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
The IUPAC name of 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one (CID 69374204) is 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one.
What is the SMILES notation for 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
The canonical SMILES for 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one is Cc1ccc(S(=O)(=O)n2ccc(CC3CCCCNCC3)c(O)c2=O)cc1.
What is the InChIKey of 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
The InChIKey is MUCIPVVDHOICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-15-5-7-18(8-6-15)27(25,26)22-13-10-17(19(23)20(22)24)14-16-4-2-3-11-21-12-9-16/h5-8,10,13,16,21,23H,2-4,9,11-12,14H2,1H3.
What are the key properties of 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one?
4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one has a molecular weight of 390.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-4-ylmethyl)-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one is sourced from PubChem (CID 69374204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).