5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C21H20F2N2O3S — CID 52913220

IUPAC5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20F2N2O3S/c1-25-18-8-6-15(11-16(18)20-17-7-5-12(24-17)9-19(20)25)29(26,27)14-4-2-3-13(10-14)28-21(22)23/h2-4,6,8,10-12,17,21,24H,5,7,9H2,1H3
InChIKeyVMNCYKLGFBECRY-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.96
Rot. Bonds4

About 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 52913220) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID52913220
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20F2N2O3S/c1-25-18-8-6-15(11-16(18)20-17-7-5-12(24-17)9-19(20)25)29(26,27)14-4-2-3-13(10-14)28-21(22)23/h2-4,6,8,10-12,17,21,24H,5,7,9H2,1H3
InChIKeyVMNCYKLGFBECRY-UHFFFAOYSA-N
XLogP3.96
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 52913220) is 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)F)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is VMNCYKLGFBECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-25-18-8-6-15(11-16(18)20-17-7-5-12(24-17)9-19(20)25)29(26,27)14-4-2-3-13(10-14)28-21(22)23/h2-4,6,8,10-12,17,21,24H,5,7,9H2,1H3.
What are the key properties of 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 418.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 52913220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).