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

C30H36N2O5S — CID 56835534

IUPACN-[[(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
SMILESCc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c1
InChIInChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29+/m1/s1
InChIKeyKPHBSGLTBSWVOZ-AFKLWXAFSA-N
MW536.69 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 56835534) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID56835534
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC NameN-[[(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
SMILESCc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@H]2C)c1
InChIInChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29+/m1/s1
InChIKeyKPHBSGLTBSWVOZ-AFKLWXAFSA-N
XLogP4.34
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
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-[[(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
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
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
(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
3-fluoro-N-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzenesulfonamide
CID 56835358
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(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-[(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?
The InChIKey is KPHBSGLTBSWVOZ-AFKLWXAFSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-21-10-9-12-25(16-21)38(35,36)31(4)18-29-22(2)17-32(23(3)19-33)30(34)28-15-8-7-14-27(28)26-13-6-5-11-24(26)20-37-29/h5-16,22-23,29,33H,17-20H2,1-4H3/t22-,23+,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.69 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56835534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).