(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

C25H30F2N2O4S — CID 133070013

IUPAC(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
SMILESCCN1CCCCN(S(=O)(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C25H30F2N2O4S/c1-2-28-16-7-8-17-29(34(31,32)24-19(26)11-9-12-20(24)27)21-13-4-6-15-23(21)33-22-14-5-3-10-18(22)25(28)30/h3,5,9-12,14,21,23H,2,4,6-8,13,15-17H2,1H3/t21-,23+/m1/s1
InChIKeyXGDKBBJSQRMFLO-GGAORHGYSA-N
MW492.59 g/mol
LogP4.60
Rot. Bonds3

About (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

(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 (PubChem CID 133070013) has the molecular formula C25H30F2N2O4S and a molecular weight of 492.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133070013
Molecular FormulaC25H30F2N2O4S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Name(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
SMILESCCN1CCCCN(S(=O)(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C25H30F2N2O4S/c1-2-28-16-7-8-17-29(34(31,32)24-19(26)11-9-12-20(24)27)21-13-4-6-15-23(21)33-22-14-5-3-10-18(22)25(28)30/h3,5,9-12,14,21,23H,2,4,6-8,13,15-17H2,1H3/t21-,23+/m1/s1
InChIKeyXGDKBBJSQRMFLO-GGAORHGYSA-N
XLogP4.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCN(S(=O)(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is XGDKBBJSQRMFLO-GGAORHGYSA-N. The full InChI is InChI=1S/C25H30F2N2O4S/c1-2-28-16-7-8-17-29(34(31,32)24-19(26)11-9-12-20(24)27)21-13-4-6-15-23(21)33-22-14-5-3-10-18(22)25(28)30/h3,5,9-12,14,21,23H,2,4,6-8,13,15-17H2,1H3/t21-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.59 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133070013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).