N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide

C23H32F2N2O6S — CID 165112058

IUPACN-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(F)cc(c3F)OCCCOC(=O)N12
InChIInChI=1S/C23H32F2N2O6S/c1-14-10-19(26-34(2,29)30)20-13-33-17-6-4-15(5-7-17)18-11-16(24)12-21(22(18)25)31-8-3-9-32-23(28)27(14)20/h11-12,14-15,17,19-20,26H,3-10,13H2,1-2H3/t14-,15?,17?,19+,20+/m1/s1
InChIKeySGQMVRBORMOUHS-ICMIRUKMSA-N
MW502.58 g/mol
LogP3.31
Rot. Bonds2

About N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide

N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (PubChem CID 165112058) has the molecular formula C23H32F2N2O6S and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
PubChem CID165112058
Molecular FormulaC23H32F2N2O6S
Molecular Weight502.58 g/mol
Exact Mass502.19
IUPAC NameN-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(F)cc(c3F)OCCCOC(=O)N12
InChIInChI=1S/C23H32F2N2O6S/c1-14-10-19(26-34(2,29)30)20-13-33-17-6-4-15(5-7-17)18-11-16(24)12-21(22(18)25)31-8-3-9-32-23(28)27(14)20/h11-12,14-15,17,19-20,26H,3-10,13H2,1-2H3/t14-,15?,17?,19+,20+/m1/s1
InChIKeySGQMVRBORMOUHS-ICMIRUKMSA-N
XLogP3.31
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The IUPAC name of N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (CID 165112058) is N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide.
What is the SMILES notation for N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The canonical SMILES for N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide is C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3cc(F)cc(c3F)OCCCOC(=O)N12.
What is the InChIKey of N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The InChIKey is SGQMVRBORMOUHS-ICMIRUKMSA-N. The full InChI is InChI=1S/C23H32F2N2O6S/c1-14-10-19(26-34(2,29)30)20-13-33-17-6-4-15(5-7-17)18-11-16(24)12-21(22(18)25)31-8-3-9-32-23(28)27(14)20/h11-12,14-15,17,19-20,26H,3-10,13H2,1-2H3/t14-,15?,17?,19+,20+/m1/s1.
What are the key properties of N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
N-[(14R,16S,17R)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide has a molecular weight of 502.58 g/mol, XLogP of 3.31, 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)-4,25-difluoro-14-methyl-12-oxo-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide is sourced from PubChem (CID 165112058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).