3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C21H16ClFN2O3S — CID 71447575

IUPAC3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC2ON=C(c3c(F)cccc3Cl)C2C1
InChIInChI=1S/C21H16ClFN2O3S/c22-17-6-3-7-18(23)20(17)21-16-11-25(12-19(16)28-24-21)29(26,27)15-9-8-13-4-1-2-5-14(13)10-15/h1-10,16,19H,11-12H2
InChIKeyHGXJKIGQVRDZLE-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.06
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 71447575) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID71447575
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC2ON=C(c3c(F)cccc3Cl)C2C1
InChIInChI=1S/C21H16ClFN2O3S/c22-17-6-3-7-18(23)20(17)21-16-11-25(12-19(16)28-24-21)29(26,27)15-9-8-13-4-1-2-5-14(13)10-15/h1-10,16,19H,11-12H2
InChIKeyHGXJKIGQVRDZLE-UHFFFAOYSA-N
XLogP4.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 71447575) is 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is O=S(=O)(c1ccc2ccccc2c1)N1CC2ON=C(c3c(F)cccc3Cl)C2C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is HGXJKIGQVRDZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c22-17-6-3-7-18(23)20(17)21-16-11-25(12-19(16)28-24-21)29(26,27)15-9-8-13-4-1-2-5-14(13)10-15/h1-10,16,19H,11-12H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 430.89 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-naphthalen-2-ylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 71447575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).