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

C23H32F3N3O7S — CID 165112083

IUPACN-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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(OC(F)(F)F)c(n3)OCCCOC(=O)N12
InChIInChI=1S/C23H32F3N3O7S/c1-14-12-18(28-37(2,31)32)19-13-35-16-6-4-15(5-7-16)17-8-9-20(36-23(24,25)26)21(27-17)33-10-3-11-34-22(30)29(14)19/h8-9,14-16,18-19,28H,3-7,10-13H2,1-2H3/t14-,15?,16?,18+,19+/m1/s1
InChIKeyBESJTEWZQGWIKC-JSWOOFFYSA-N
MW551.58 g/mol
LogP3.32
Rot. Bonds3

About N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-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 165112083) has the molecular formula C23H32F3N3O7S and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
PubChem CID165112083
Molecular FormulaC23H32F3N3O7S
Molecular Weight551.58 g/mol
Exact Mass551.19
IUPAC NameN-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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(OC(F)(F)F)c(n3)OCCCOC(=O)N12
InChIInChI=1S/C23H32F3N3O7S/c1-14-12-18(28-37(2,31)32)19-13-35-16-6-4-15(5-7-16)17-8-9-20(36-23(24,25)26)21(27-17)33-10-3-11-34-22(30)29(14)19/h8-9,14-16,18-19,28H,3-7,10-13H2,1-2H3/t14-,15?,16?,18+,19+/m1/s1
InChIKeyBESJTEWZQGWIKC-JSWOOFFYSA-N
XLogP3.32
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide (CID 165112083) is N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-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(OC(F)(F)F)c(n3)OCCCOC(=O)N12.
What is the InChIKey of N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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 BESJTEWZQGWIKC-JSWOOFFYSA-N. The full InChI is InChI=1S/C23H32F3N3O7S/c1-14-12-18(28-37(2,31)32)19-13-35-16-6-4-15(5-7-16)17-8-9-20(36-23(24,25)26)21(27-17)33-10-3-11-34-22(30)29(14)19/h8-9,14-16,18-19,28H,3-7,10-13H2,1-2H3/t14-,15?,16?,18+,19+/m1/s1.
What are the key properties of N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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)-14-methyl-12-oxo-5-(trifluoromethoxy)-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 551.58 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14R,16S,17R)-14-methyl-12-oxo-5-(trifluoromethoxy)-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 165112083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).