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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Related Compounds

4-[(benzylamino)methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 10430108
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
4-[[4-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]piperazin-1-yl]methyl]-3-hydroxy-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 118137058
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
2-methylsulfonyl-3-(piperidin-4-ylmethyl)phenol
CID 117426876
1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
CID 67193898
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
(2S,4R)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-(piperidin-4-ylmethyl)-1,3-oxazolidine
CID 10938584
4-[5-ethylsulfonyl-2-[5-(2-piperidin-4-ylethyl)pyrazin-2-yl]oxyphenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
CID 171082673
2-methoxy-6-(piperidin-4-ylmethyl)phenol
CID 117316216

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).