(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane

C19H20FNO4S — CID 134998388

IUPAC(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(c4ccc(F)cc4)OC[C@H](C2)O3)cc1
InChIInChI=1S/C19H20FNO4S/c1-14-2-8-18(9-3-14)26(22,23)21-11-10-19(24-13-17(12-21)25-19)15-4-6-16(20)7-5-15/h2-9,17H,10-13H2,1H3/t17-,19-/m0/s1
InChIKeyNXDGEQKULYACKS-HKUYNNGSSA-N
MW377.44 g/mol
LogP2.80
Rot. Bonds3

About (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane

(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane (PubChem CID 134998388) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane
PubChem CID134998388
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane
SMILESCc1ccc(S(=O)(=O)N2CC[C@]3(c4ccc(F)cc4)OC[C@H](C2)O3)cc1
InChIInChI=1S/C19H20FNO4S/c1-14-2-8-18(9-3-14)26(22,23)21-11-10-19(24-13-17(12-21)25-19)15-4-6-16(20)7-5-15/h2-9,17H,10-13H2,1H3/t17-,19-/m0/s1
InChIKeyNXDGEQKULYACKS-HKUYNNGSSA-N
XLogP2.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane (CID 134998388) is (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane is Cc1ccc(S(=O)(=O)N2CC[C@]3(c4ccc(F)cc4)OC[C@H](C2)O3)cc1.
What is the InChIKey of (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane?
The InChIKey is NXDGEQKULYACKS-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-14-2-8-18(9-3-14)26(22,23)21-11-10-19(24-13-17(12-21)25-19)15-4-6-16(20)7-5-15/h2-9,17H,10-13H2,1H3/t17-,19-/m0/s1.
What are the key properties of (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane?
(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane has a molecular weight of 377.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 134998388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).