(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one

C24H25NO5S — CID 15974072

IUPAC(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
SMILESCOc1ccc2c(c1OC)[C@]13C=CC(=O)C[C@H]1[C@H](C2)N(S(=O)(=O)c1ccccc1)CC3
InChIInChI=1S/C24H25NO5S/c1-29-21-9-8-16-14-20-19-15-17(26)10-11-24(19,22(16)23(21)30-2)12-13-25(20)31(27,28)18-6-4-3-5-7-18/h3-11,19-20H,12-15H2,1-2H3/t19-,20-,24-/m0/s1
InChIKeyYUXATOGHEUXWFY-SKPFHBQLSA-N
MW439.53 g/mol
LogP3.11
Rot. Bonds4

About (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one

(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one (PubChem CID 15974072) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one.

Molecular Properties

Compound Name(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
PubChem CID15974072
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
SMILESCOc1ccc2c(c1OC)[C@]13C=CC(=O)C[C@H]1[C@H](C2)N(S(=O)(=O)c1ccccc1)CC3
InChIInChI=1S/C24H25NO5S/c1-29-21-9-8-16-14-20-19-15-17(26)10-11-24(19,22(16)23(21)30-2)12-13-25(20)31(27,28)18-6-4-3-5-7-18/h3-11,19-20H,12-15H2,1-2H3/t19-,20-,24-/m0/s1
InChIKeyYUXATOGHEUXWFY-SKPFHBQLSA-N
XLogP3.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 70950652
(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 59868666
(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
CID 135314514
1-(benzenesulfonyl)-4-(2,3-dimethoxyphenyl)-3-phenoxyazetidin-2-one
CID 46242811
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
(1R,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
CID 22296120
(2S)-3-(benzenesulfonyl)-2-(5-bromo-2-methoxyphenyl)-1,3-thiazolidine
CID 7013332
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
(7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
CID 170423956
(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
CID 98474867
(1S,9S,10R)-4-methoxy-17-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-3-ol
CID 21457204
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one?
The IUPAC name of (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one (CID 15974072) is (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one.
What is the SMILES notation for (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one?
The canonical SMILES for (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one is COc1ccc2c(c1OC)[C@]13C=CC(=O)C[C@H]1[C@H](C2)N(S(=O)(=O)c1ccccc1)CC3.
What is the InChIKey of (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one?
The InChIKey is YUXATOGHEUXWFY-SKPFHBQLSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-29-21-9-8-16-14-20-19-15-17(26)10-11-24(19,22(16)23(21)30-2)12-13-25(20)31(27,28)18-6-4-3-5-7-18/h3-11,19-20H,12-15H2,1-2H3/t19-,20-,24-/m0/s1.
What are the key properties of (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one?
(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one has a molecular weight of 439.53 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one is sourced from PubChem (CID 15974072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).