(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

C24H28F2N2O4S — CID 133069885

IUPAC(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCN1CCCCN(S(=O)(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C24H28F2N2O4S/c1-27-14-6-7-15-28(33(30,31)23-13-12-17(25)16-19(23)26)20-9-3-5-11-22(20)32-21-10-4-2-8-18(21)24(27)29/h2,4,8,10,12-13,16,20,22H,3,5-7,9,11,14-15H2,1H3/t20-,22+/m1/s1
InChIKeySIDCIBATKPPDFP-IRLDBZIGSA-N
MW478.56 g/mol
LogP4.21
Rot. Bonds2

About (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one

(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (PubChem CID 133069885) has the molecular formula C24H28F2N2O4S and a molecular weight of 478.56 g/mol. Its IUPAC name is (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.

Molecular Properties

Compound Name(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
PubChem CID133069885
Molecular FormulaC24H28F2N2O4S
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
SMILESCN1CCCCN(S(=O)(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C24H28F2N2O4S/c1-27-14-6-7-15-28(33(30,31)23-13-12-17(25)16-19(23)26)20-9-3-5-11-22(20)32-21-10-4-2-8-18(21)24(27)29/h2,4,8,10,12-13,16,20,22H,3,5-7,9,11,14-15H2,1H3/t20-,22+/m1/s1
InChIKeySIDCIBATKPPDFP-IRLDBZIGSA-N
XLogP4.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one with MolForge

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Related Compounds

(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070021
(3S,8R)-9-(4-fluoro-2-methylphenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070078
(3S,8R)-14-methyl-9-[(3-methylphenyl)methylsulfonyl]-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 110062955
(3S,8R)-9-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133067665
(3S,8R)-9-(2,6-difluorophenyl)sulfonyl-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070013
(3S,8R)-9-(2,5-dichlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069977
(3S,8R)-9-(4-chlorophenyl)sulfonyl-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069995
(3S,8R)-9-(cyclohexanecarbonyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133077967
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079382
(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079190
(3S,8R)-9-(2,4-difluorobenzoyl)-14-propyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070016
(3S,8R)-9-(4-tert-butylbenzoyl)-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133069886

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The IUPAC name of (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one (CID 133069885) is (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one.
What is the SMILES notation for (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The canonical SMILES for (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is CN1CCCCN(S(=O)(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
The InChIKey is SIDCIBATKPPDFP-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H28F2N2O4S/c1-27-14-6-7-15-28(33(30,31)23-13-12-17(25)16-19(23)26)20-9-3-5-11-22(20)32-21-10-4-2-8-18(21)24(27)29/h2,4,8,10,12-13,16,20,22H,3,5-7,9,11,14-15H2,1H3/t20-,22+/m1/s1.
What are the key properties of (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one?
(3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one has a molecular weight of 478.56 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(2,4-difluorophenyl)sulfonyl-14-methyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one is sourced from PubChem (CID 133069885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).