5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one

C24H23ClN2O4S — CID 22713712

IUPAC5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
SMILESCc1onc2c1c(=O)n(C1CCCC(CS(=O)(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIInChI=1S/C24H23ClN2O4S/c1-15-21-23(26-31-15)22-19(25)11-6-12-20(22)27(24(21)28)17-8-5-7-16(13-17)14-32(29,30)18-9-3-2-4-10-18/h2-4,6,9-12,16-17H,5,7-8,13-14H2,1H3
InChIKeyRYJAPXLAYQSGIN-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.31
Rot. Bonds4

About 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one

5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one (PubChem CID 22713712) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
PubChem CID22713712
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
SMILESCc1onc2c1c(=O)n(C1CCCC(CS(=O)(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIInChI=1S/C24H23ClN2O4S/c1-15-21-23(26-31-15)22-19(25)11-6-12-20(22)27(24(21)28)17-8-5-7-16(13-17)14-32(29,30)18-9-3-2-4-10-18/h2-4,6,9-12,16-17H,5,7-8,13-14H2,1H3
InChIKeyRYJAPXLAYQSGIN-UHFFFAOYSA-N
XLogP5.31
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?
The IUPAC name of 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one (CID 22713712) is 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one is Cc1onc2c1c(=O)n(C1CCCC(CS(=O)(=O)c3ccccc3)C1)c1cccc(Cl)c21.
What is the InChIKey of 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?
The InChIKey is RYJAPXLAYQSGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-15-21-23(26-31-15)22-19(25)11-6-12-20(22)27(24(21)28)17-8-5-7-16(13-17)14-32(29,30)18-9-3-2-4-10-18/h2-4,6,9-12,16-17H,5,7-8,13-14H2,1H3.
What are the key properties of 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?
5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one has a molecular weight of 470.98 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 22713712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).