N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C30H33F3N2O5S — CID 46903256

IUPACN-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21+,28-/m1/s1
InChIKeyVUGFGKFGZUURHO-PHVLTXCSSA-N
MW590.66 g/mol
LogP5.05
Rot. Bonds6

About N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 46903256) has the molecular formula C30H33F3N2O5S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID46903256
Molecular FormulaC30H33F3N2O5S
Molecular Weight590.66 g/mol
Exact Mass590.21
IUPAC NameN-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21+,28-/m1/s1
InChIKeyVUGFGKFGZUURHO-PHVLTXCSSA-N
XLogP5.05
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 46903256) is N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VUGFGKFGZUURHO-PHVLTXCSSA-N. The full InChI is InChI=1S/C30H33F3N2O5S/c1-20-16-35(21(2)18-36)29(37)27-11-7-6-10-26(27)25-9-5-4-8-22(25)19-40-28(20)17-34(3)41(38,39)24-14-12-23(13-15-24)30(31,32)33/h4-15,20-21,28,36H,16-19H2,1-3H3/t20-,21+,28-/m1/s1.
What are the key properties of N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 590.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(10S,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46903256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).