2-fluoro-N-[[(10R,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-methylbenzenesulfonamide

C29H33FN2O5S — CID 56835496

IUPAC2-fluoro-N-[[(10R,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-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m1/s1
InChIKeyQWRJLEHIBFFHOL-BUEREQSYSA-N
MW540.66 g/mol
LogP4.17
Rot. Bonds6

About 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide

2-fluoro-N-[[(10R,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-methylbenzenesulfonamide (PubChem CID 56835496) has the molecular formula C29H33FN2O5S and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[[(10R,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-methylbenzenesulfonamide
PubChem CID56835496
Molecular FormulaC29H33FN2O5S
Molecular Weight540.66 g/mol
Exact Mass540.21
IUPAC Name2-fluoro-N-[[(10R,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-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m1/s1
InChIKeyQWRJLEHIBFFHOL-BUEREQSYSA-N
XLogP4.17
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide with MolForge

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Related Compounds

2-cyano-N-[[(10R,11S)-13-[(2R)-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-methylbenzenesulfonamide
CID 54637693
4-chloro-N-[[(10R,11S)-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-methylbenzenesulfonamide
CID 56835241
4-chloro-N-[[(10R,11S)-13-[(2R)-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-methylbenzenesulfonamide
CID 54637946
4-chloro-N-[[(10R,11R)-13-[(2R)-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-methylbenzenesulfonamide
CID 56835399
3-fluoro-N-[[(10S,11R)-13-[(2R)-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-methylbenzenesulfonamide
CID 54637932
N-[[(10S,11S)-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,3-dimethylbenzenesulfonamide
CID 54638040
N-[[(10R,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,3-dimethylbenzenesulfonamide
CID 56835534
4-cyano-N-[[(10R,11S)-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-methylbenzenesulfonamide
CID 56835243
N-[[(10R,11R)-13-[(2R)-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]-3-methoxy-N-methylbenzenesulfonamide
CID 56835457
(10S,11R)-10-[[benzyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638196
(10S,11R)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638025
N-[[(10R,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-methylcyclopropanecarboxamide
CID 56835287

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide (CID 56835496) is 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide?
The InChIKey is QWRJLEHIBFFHOL-BUEREQSYSA-N. The full InChI is InChI=1S/C29H33FN2O5S/c1-20-16-32(21(2)18-33)29(34)25-13-7-6-12-24(25)23-11-5-4-10-22(23)19-37-27(20)17-31(3)38(35,36)28-15-9-8-14-26(28)30/h4-15,20-21,27,33H,16-19H2,1-3H3/t20-,21+,27+/m1/s1.
What are the key properties of 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide?
2-fluoro-N-[[(10R,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-methylbenzenesulfonamide has a molecular weight of 540.66 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(10R,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-methylbenzenesulfonamide is sourced from PubChem (CID 56835496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).