N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide

C24H33F3N2O6S — CID 165112059

IUPACN-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(cc(C(F)(F)F)c3)OCCCOC(=O)N12
InChIInChI=1S/C24H33F3N2O6S/c1-15-10-21(28-36(2,31)32)22-14-35-19-6-4-16(5-7-19)17-11-18(24(25,26)27)13-20(12-17)33-8-3-9-34-23(30)29(15)22/h11-13,15-16,19,21-22,28H,3-10,14H2,1-2H3/t15-,16?,19?,21+,22+/m1/s1
InChIKeyIMCWVEBYRDICFN-LTTJIRAPSA-N
MW534.60 g/mol
LogP4.05
Rot. Bonds2

About N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide

N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide (PubChem CID 165112059) has the molecular formula C24H33F3N2O6S and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide
PubChem CID165112059
Molecular FormulaC24H33F3N2O6S
Molecular Weight534.60 g/mol
Exact Mass534.20
IUPAC NameN-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(cc(C(F)(F)F)c3)OCCCOC(=O)N12
InChIInChI=1S/C24H33F3N2O6S/c1-15-10-21(28-36(2,31)32)22-14-35-19-6-4-16(5-7-19)17-11-18(24(25,26)27)13-20(12-17)33-8-3-9-34-23(30)29(15)22/h11-13,15-16,19,21-22,28H,3-10,14H2,1-2H3/t15-,16?,19?,21+,22+/m1/s1
InChIKeyIMCWVEBYRDICFN-LTTJIRAPSA-N
XLogP4.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide?
The IUPAC name of N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide (CID 165112059) is N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide.
What is the SMILES notation for N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide?
The canonical SMILES for N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(cc(C(F)(F)F)c3)OCCCOC(=O)N12.
What is the InChIKey of N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide?
The InChIKey is IMCWVEBYRDICFN-LTTJIRAPSA-N. The full InChI is InChI=1S/C24H33F3N2O6S/c1-15-10-21(28-36(2,31)32)22-14-35-19-6-4-16(5-7-19)17-11-18(24(25,26)27)13-20(12-17)33-8-3-9-34-23(30)29(15)22/h11-13,15-16,19,21-22,28H,3-10,14H2,1-2H3/t15-,16?,19?,21+,22+/m1/s1.
What are the key properties of N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide?
N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide has a molecular weight of 534.60 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14R,16S,17R)-14-methyl-12-oxo-4-(trifluoromethyl)-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-16-yl]methanesulfonamide is sourced from PubChem (CID 165112059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).