(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole

C18H19NO4S — CID 14092870

IUPAC(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
SMILESO=S(=O)(CCN1OC[C@H]2COc3ccccc3[C@H]21)c1ccccc1
InChIInChI=1S/C18H19NO4S/c20-24(21,15-6-2-1-3-7-15)11-10-19-18-14(13-23-19)12-22-17-9-5-4-8-16(17)18/h1-9,14,18H,10-13H2/t14-,18+/m1/s1
InChIKeyDNBJYCFOKXGWHG-KDOFPFPSSA-N
MW345.42 g/mol
LogP2.46
Rot. Bonds4

About (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole

(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole (PubChem CID 14092870) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
PubChem CID14092870
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
SMILESO=S(=O)(CCN1OC[C@H]2COc3ccccc3[C@H]21)c1ccccc1
InChIInChI=1S/C18H19NO4S/c20-24(21,15-6-2-1-3-7-15)11-10-19-18-14(13-23-19)12-22-17-9-5-4-8-16(17)18/h1-9,14,18H,10-13H2/t14-,18+/m1/s1
InChIKeyDNBJYCFOKXGWHG-KDOFPFPSSA-N
XLogP2.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(benzenesulfonyl)propan-2-yl]-3,4-dihydro-2H-chromen-4-amine
CID 86790029
1-methyl-3a-thiophen-2-yl-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 85416601
(3S,3aR,9bS)-1-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-ol
CID 102226429
(3S,3aR,9bS)-7-methoxy-1-methyl-3-phenyl-3a,9b-dihydro-3H-[1,2]benzoxathiino[4,3-c][1,2]oxazole 4,4-dioxide
CID 138974107
[(3S,3aS,9bR)-8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
CID 146120452
(3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120548
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120702
(3aR,9bS)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 10946357
(3aS,9bR)-3a-methyl-1-[(1R)-1-phenylethyl]-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 11109208
(3aS,9bR)-1-methyl-3a-thiophen-2-yl-4,9b-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 11149993
(3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
CID 15528845
3-(benzenesulfonyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
CID 62918396

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole (CID 14092870) is (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole is O=S(=O)(CCN1OC[C@H]2COc3ccccc3[C@H]21)c1ccccc1.
What is the InChIKey of (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
The InChIKey is DNBJYCFOKXGWHG-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-24(21,15-6-2-1-3-7-15)11-10-19-18-14(13-23-19)12-22-17-9-5-4-8-16(17)18/h1-9,14,18H,10-13H2/t14-,18+/m1/s1.
What are the key properties of (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole?
(3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole has a molecular weight of 345.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-1-[2-(benzenesulfonyl)ethyl]-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 14092870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).