12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane

C17H21ClF3N5O2S — CID 169254963

IUPAC12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
SMILESCC.CCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21
InChIInChI=1S/C15H15ClF3N5O2S.C2H6/c1-2-27(25,26)14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14;1-2/h7,20H,2-6H2,1H3;1-2H3
InChIKeyKYYHGDVYDLHTSX-UHFFFAOYSA-N
MW451.90 g/mol
LogP2.91
Rot. Bonds2

About 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane

12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane (PubChem CID 169254963) has the molecular formula C17H21ClF3N5O2S and a molecular weight of 451.90 g/mol. Its IUPAC name is 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane.

Molecular Properties

Compound Name12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
PubChem CID169254963
Molecular FormulaC17H21ClF3N5O2S
Molecular Weight451.90 g/mol
Exact Mass451.11
IUPAC Name12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
SMILESCC.CCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21
InChIInChI=1S/C15H15ClF3N5O2S.C2H6/c1-2-27(25,26)14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14;1-2/h7,20H,2-6H2,1H3;1-2H3
InChIKeyKYYHGDVYDLHTSX-UHFFFAOYSA-N
XLogP2.91
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane with MolForge

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Related Compounds

Tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255003
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 169255139
Butylamino 12-chloro-7-ethyl-16-ethylsulfanyl-13-fluoro-9-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 169255214
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555
(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169255590
(4R,7R)-12-chloro-4-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255828
12-Chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255906
5-[2-(Azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255988
tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169314996
tert-butyl (4R,7S,8S)-14-chloro-18-ethylsulfonyl-15-fluoro-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
CID 169315006
tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfonyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
CID 169315158

Frequently Asked Questions

What is the IUPAC name of 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane?
The IUPAC name of 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane (CID 169254963) is 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane.
What is the SMILES notation for 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane?
The canonical SMILES for 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane is CC.CCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21.
What is the InChIKey of 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane?
The InChIKey is KYYHGDVYDLHTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O2S.C2H6/c1-2-27(25,26)14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14;1-2/h7,20H,2-6H2,1H3;1-2H3.
What are the key properties of 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane?
12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane has a molecular weight of 451.90 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane is sourced from PubChem (CID 169254963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).