12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

C16H14BrClF3N3O4S — CID 171756268

IUPAC12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESCS(=O)(=O)c1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC1COCC1N2CC(F)F
InChIInChI=1S/C16H14BrClF3N3O4S/c1-29(25,26)16-22-13-9-14(11(18)10(17)12(13)21)28-4-6-3-27-5-7(6)24(2-8(19)20)15(9)23-16/h6-8H,2-5H2,1H3
InChIKeyOEVPLRZKDWLYEJ-UHFFFAOYSA-N
MW516.72 g/mol
LogP3.07
Rot. Bonds3

About 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene

12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (PubChem CID 171756268) has the molecular formula C16H14BrClF3N3O4S and a molecular weight of 516.72 g/mol. Its IUPAC name is 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.

Molecular Properties

Compound Name12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
PubChem CID171756268
Molecular FormulaC16H14BrClF3N3O4S
Molecular Weight516.72 g/mol
Exact Mass514.95
IUPAC Name12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
SMILESCS(=O)(=O)c1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC1COCC1N2CC(F)F
InChIInChI=1S/C16H14BrClF3N3O4S/c1-29(25,26)16-22-13-9-14(11(18)10(17)12(13)21)28-4-6-3-27-5-7(6)24(2-8(19)20)15(9)23-16/h6-8H,2-5H2,1H3
InChIKeyOEVPLRZKDWLYEJ-UHFFFAOYSA-N
XLogP3.07
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The IUPAC name of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene (CID 171756268) is 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene.
What is the SMILES notation for 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The canonical SMILES for 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is CS(=O)(=O)c1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCC1COCC1N2CC(F)F.
What is the InChIKey of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
The InChIKey is OEVPLRZKDWLYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClF3N3O4S/c1-29(25,26)16-22-13-9-14(11(18)10(17)12(13)21)28-4-6-3-27-5-7(6)24(2-8(19)20)15(9)23-16/h6-8H,2-5H2,1H3.
What are the key properties of 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene?
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene has a molecular weight of 516.72 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfonyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene is sourced from PubChem (CID 171756268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).