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

C30H36N2O6S — CID 56835457

IUPACN-[[(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
SMILESCOc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@H](C)CO)C[C@H]2C)c1
InChIInChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m1/s1
InChIKeyGTRXSASKUSVSHJ-QLVXXPONSA-N
MW552.69 g/mol
LogP4.04
Rot. Bonds7

About 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

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 (PubChem CID 56835457) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID56835457
Molecular FormulaC30H36N2O6S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC NameN-[[(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
SMILESCOc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@H](C)CO)C[C@H]2C)c1
InChIInChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m1/s1
InChIKeyGTRXSASKUSVSHJ-QLVXXPONSA-N
XLogP4.04
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
1-[[(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]-3-(3-methoxyphenyl)-1-methylurea
CID 56835227
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
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
N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
CID 46903812
methyl 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-methylcarbamate
CID 54638094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@H](C)CO)C[C@H]2C)c1.
What is the InChIKey of 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?
The InChIKey is GTRXSASKUSVSHJ-QLVXXPONSA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-21-17-32(22(2)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-10-23(26)20-38-29(21)18-31(3)39(35,36)25-12-9-11-24(16-25)37-4/h5-16,21-22,29,33H,17-20H2,1-4H3/t21-,22-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 552.69 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56835457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).