13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene

C20H25N5O3S — CID 166628827

IUPAC13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
SMILESCCS(=O)(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H25N5O3S/c1-3-29(26,27)24-9-5-11-28-18-7-4-6-16(12-18)14-23(2)19-8-10-25-20(22-19)17(15-24)13-21-25/h4,6-8,10,12-13H,3,5,9,11,14-15H2,1-2H3
InChIKeyCIDUILCTAHQZBG-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.30
Rot. Bonds2

About 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene

13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene (PubChem CID 166628827) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
PubChem CID166628827
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
SMILESCCS(=O)(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1
InChIInChI=1S/C20H25N5O3S/c1-3-29(26,27)24-9-5-11-28-18-7-4-6-16(12-18)14-23(2)19-8-10-25-20(22-19)17(15-24)13-21-25/h4,6-8,10,12-13H,3,5,9,11,14-15H2,1-2H3
InChIKeyCIDUILCTAHQZBG-UHFFFAOYSA-N
XLogP2.30
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene with MolForge

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Related Compounds

14-Ethylsulfonyl-6-fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626665
(6R)-9-fluoro-17-methanesulfonyl-13-oxa-2,17,21,22,25-pentaazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7,9,11,19 (26),20,23-heptaene
CID 54670531
6-Fluoro-2-methyl-14-methylsulfonyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166626885
13-(Chloromethylsulfonyl)-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
CID 166627611
2-Methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene
CID 166628079
1-(6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaen-14-yl)ethanone
CID 166630307
6-Fluoro-2-methyl-10-oxa-2,14,18,19,22-pentazatetracyclo[14.5.2.04,9.019,23]tricosa-1(22),4(9),5,7,16(23),17,20-heptaene
CID 166630768
1-(2-Methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)ethanone
CID 166630996
1-(2-Methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-13-yl)prop-2-en-1-one
CID 166631322
9-Fluoro-17-methylsulfonyl-13-oxa-2,17,21,22,25-pentazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene
CID 76166237
1-tert-butylsulfonyl-5-[(2R)-2-[2-fluoro-5-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazole
CID 89618741
2-(3-aminopyrazol-1-yl)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]ethanesulfonamide
CID 134542886

Frequently Asked Questions

What is the IUPAC name of 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The IUPAC name of 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene (CID 166628827) is 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene.
What is the SMILES notation for 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The canonical SMILES for 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene is CCS(=O)(=O)N1CCCOc2cccc(c2)CN(C)c2ccn3ncc(c3n2)C1.
What is the InChIKey of 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
The InChIKey is CIDUILCTAHQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-3-29(26,27)24-9-5-11-28-18-7-4-6-16(12-18)14-23(2)19-8-10-25-20(22-19)17(15-24)13-21-25/h4,6-8,10,12-13H,3,5,9,11,14-15H2,1-2H3.
What are the key properties of 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene?
13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene has a molecular weight of 415.52 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethylsulfonyl-2-methyl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 166628827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).