(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one

C18H23NO4S — CID 122207345

IUPAC(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one
SMILESCc1ccc(S(=O)(=O)N2C3=C(CCC3=O)OC[C@@H]2CC(C)C)cc1
InChIInChI=1S/C18H23NO4S/c1-12(2)10-14-11-23-17-9-8-16(20)18(17)19(14)24(21,22)15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyOYARVQICPAKTJZ-AWEZNQCLSA-N
MW349.45 g/mol
LogP3.01
Rot. Bonds4

About (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one

(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one (PubChem CID 122207345) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one.

Molecular Properties

Compound Name(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one
PubChem CID122207345
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one
SMILESCc1ccc(S(=O)(=O)N2C3=C(CCC3=O)OC[C@@H]2CC(C)C)cc1
InChIInChI=1S/C18H23NO4S/c1-12(2)10-14-11-23-17-9-8-16(20)18(17)19(14)24(21,22)15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3/t14-/m0/s1
InChIKeyOYARVQICPAKTJZ-AWEZNQCLSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one?
The IUPAC name of (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one (CID 122207345) is (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one.
What is the SMILES notation for (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one?
The canonical SMILES for (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one is Cc1ccc(S(=O)(=O)N2C3=C(CCC3=O)OC[C@@H]2CC(C)C)cc1.
What is the InChIKey of (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one?
The InChIKey is OYARVQICPAKTJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-12(2)10-14-11-23-17-9-8-16(20)18(17)19(14)24(21,22)15-6-4-13(3)5-7-15/h4-7,12,14H,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one?
(3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one has a molecular weight of 349.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3,6,7-tetrahydrocyclopenta[b][1,4]oxazin-5-one is sourced from PubChem (CID 122207345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).