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;hydrochloride

C21H21ClF2N2O3S — CID 52913219

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;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20F2N2O3S.ClH/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;1H
InChIKeyUBTCWWNVSVHPQH-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.38
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;hydrochloride

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;hydrochloride (PubChem CID 52913219) has the molecular formula C21H21ClF2N2O3S and a molecular weight of 454.93 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;hydrochloride.

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;hydrochloride
PubChem CID52913219
Molecular FormulaC21H21ClF2N2O3S
Molecular Weight454.93 g/mol
Exact Mass454.09
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;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C21H20F2N2O3S.ClH/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;1H
InChIKeyUBTCWWNVSVHPQH-UHFFFAOYSA-N
XLogP4.38
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.38
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;hydrochloride?
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;hydrochloride (CID 52913219) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is UBTCWWNVSVHPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 454.93 g/mol, XLogP of 4.38, 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;hydrochloride is sourced from PubChem (CID 52913219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).