N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide

C22H30F3N3O7S — CID 165112106

IUPACN-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1C[C@@H](CO)N2C(=O)OCCOc3ccc(C(F)(F)F)c(n3)C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C22H30F3N3O7S/c1-36(31,32)27-17-10-14(11-29)28-18(17)12-35-15-4-2-13(3-5-15)20-16(22(23,24)25)6-7-19(26-20)33-8-9-34-21(28)30/h6-7,13-15,17-18,27,29H,2-5,8-12H2,1H3/t13?,14-,15?,17-,18-/m0/s1
InChIKeyOYHGWVJILJLCMY-SQSSUPDMSA-N
MW537.56 g/mol
LogP2.03
Rot. Bonds3

About N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide

N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide (PubChem CID 165112106) has the molecular formula C22H30F3N3O7S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
PubChem CID165112106
Molecular FormulaC22H30F3N3O7S
Molecular Weight537.56 g/mol
Exact Mass537.18
IUPAC NameN-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1C[C@@H](CO)N2C(=O)OCCOc3ccc(C(F)(F)F)c(n3)C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C22H30F3N3O7S/c1-36(31,32)27-17-10-14(11-29)28-18(17)12-35-15-4-2-13(3-5-15)20-16(22(23,24)25)6-7-19(26-20)33-8-9-34-21(28)30/h6-7,13-15,17-18,27,29H,2-5,8-12H2,1H3/t13?,14-,15?,17-,18-/m0/s1
InChIKeyOYHGWVJILJLCMY-SQSSUPDMSA-N
XLogP2.03
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
The IUPAC name of N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide (CID 165112106) is N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide.
What is the SMILES notation for N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
The canonical SMILES for N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1C[C@@H](CO)N2C(=O)OCCOc3ccc(C(F)(F)F)c(n3)C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
The InChIKey is OYHGWVJILJLCMY-SQSSUPDMSA-N. The full InChI is InChI=1S/C22H30F3N3O7S/c1-36(31,32)27-17-10-14(11-29)28-18(17)12-35-15-4-2-13(3-5-15)20-16(22(23,24)25)6-7-19(26-20)33-8-9-34-21(28)30/h6-7,13-15,17-18,27,29H,2-5,8-12H2,1H3/t13?,14-,15?,17-,18-/m0/s1.
What are the key properties of N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide?
N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide has a molecular weight of 537.56 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13S,15S,16R)-13-(hydroxymethyl)-11-oxo-3-(trifluoromethyl)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 165112106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).