N-[(14R,16S,17R)-25-fluoro-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

C23H33FN2O6S — CID 165112057

IUPACN-[(14R,16S,17R)-25-fluoro-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)c3cccc(c3F)OCCCOC(=O)N12
InChIInChI=1S/C23H33FN2O6S/c1-15-13-19(25-33(2,28)29)20-14-32-17-9-7-16(8-10-17)18-5-3-6-21(22(18)24)30-11-4-12-31-23(27)26(15)20/h3,5-6,15-17,19-20,25H,4,7-14H2,1-2H3/t15-,16?,17?,19+,20+/m1/s1
InChIKeyHOLQSOPWWJVSPQ-CVOYVFRVSA-N
MW484.59 g/mol
LogP3.17
Rot. Bonds2

About N-[(14R,16S,17R)-25-fluoro-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)-25-fluoro-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 165112057) has the molecular formula C23H33FN2O6S and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[(14R,16S,17R)-25-fluoro-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)-25-fluoro-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 CID165112057
Molecular FormulaC23H33FN2O6S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC NameN-[(14R,16S,17R)-25-fluoro-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)c3cccc(c3F)OCCCOC(=O)N12
InChIInChI=1S/C23H33FN2O6S/c1-15-13-19(25-33(2,28)29)20-14-32-17-9-7-16(8-10-17)18-5-3-6-21(22(18)24)30-11-4-12-31-23(27)26(15)20/h3,5-6,15-17,19-20,25H,4,7-14H2,1-2H3/t15-,16?,17?,19+,20+/m1/s1
InChIKeyHOLQSOPWWJVSPQ-CVOYVFRVSA-N
XLogP3.17
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(14R,16S,17R)-25-fluoro-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)-25-fluoro-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)-25-fluoro-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 165112057) is N-[(14R,16S,17R)-25-fluoro-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)-25-fluoro-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)-25-fluoro-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)c3cccc(c3F)OCCCOC(=O)N12.
What is the InChIKey of N-[(14R,16S,17R)-25-fluoro-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 HOLQSOPWWJVSPQ-CVOYVFRVSA-N. The full InChI is InChI=1S/C23H33FN2O6S/c1-15-13-19(25-33(2,28)29)20-14-32-17-9-7-16(8-10-17)18-5-3-6-21(22(18)24)30-11-4-12-31-23(27)26(15)20/h3,5-6,15-17,19-20,25H,4,7-14H2,1-2H3/t15-,16?,17?,19+,20+/m1/s1.
What are the key properties of N-[(14R,16S,17R)-25-fluoro-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)-25-fluoro-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 484.59 g/mol, XLogP of 3.17, 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)-25-fluoro-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 165112057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).