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

C22H32FN3O6S — CID 165112067

IUPACN-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[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)c3ccc(F)c(n3)OCCCOC(=O)N12
InChIInChI=1S/C22H32FN3O6S/c1-14-12-19(25-33(2,28)29)20-13-32-16-6-4-15(5-7-16)18-9-8-17(23)21(24-18)30-10-3-11-31-22(27)26(14)20/h8-9,14-16,19-20,25H,3-7,10-13H2,1-2H3/t14-,15?,16?,19+,20+/m1/s1
InChIKeyIKPLLONHKRAMSU-OWVLQHOSSA-N
MW485.58 g/mol
LogP2.56
Rot. Bonds2

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

N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (PubChem CID 165112067) has the molecular formula C22H32FN3O6S and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
PubChem CID165112067
Molecular FormulaC22H32FN3O6S
Molecular Weight485.58 g/mol
Exact Mass485.20
IUPAC NameN-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[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)c3ccc(F)c(n3)OCCCOC(=O)N12
InChIInChI=1S/C22H32FN3O6S/c1-14-12-19(25-33(2,28)29)20-13-32-16-6-4-15(5-7-16)18-9-8-17(23)21(24-18)30-10-3-11-31-22(27)26(14)20/h8-9,14-16,19-20,25H,3-7,10-13H2,1-2H3/t14-,15?,16?,19+,20+/m1/s1
InChIKeyIKPLLONHKRAMSU-OWVLQHOSSA-N
XLogP2.56
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[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)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The IUPAC name of N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (CID 165112067) is N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[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)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The canonical SMILES for N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[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)c3ccc(F)c(n3)OCCCOC(=O)N12.
What is the InChIKey of N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
The InChIKey is IKPLLONHKRAMSU-OWVLQHOSSA-N. The full InChI is InChI=1S/C22H32FN3O6S/c1-14-12-19(25-33(2,28)29)20-13-32-16-6-4-15(5-7-16)18-9-8-17(23)21(24-18)30-10-3-11-31-22(27)26(14)20/h8-9,14-16,19-20,25H,3-7,10-13H2,1-2H3/t14-,15?,16?,19+,20+/m1/s1.
What are the key properties of N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide?
N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide has a molecular weight of 485.58 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14R,16S,17R)-5-fluoro-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide is sourced from PubChem (CID 165112067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).