ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate

C26H26N2O6S — CID 42628273

IUPACethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate
SMILESCCOC(=O)C1=CC[C@H]2c3c(c4ccc(OC)cc4n3C)C(=O)C1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H26N2O6S/c1-5-34-26(30)19-12-13-20-24-22(18-11-8-16(33-4)14-21(18)27(24)3)25(29)23(19)28(20)35(31,32)17-9-6-15(2)7-10-17/h6-12,14,20,23H,5,13H2,1-4H3/t20-,23?/m0/s1
InChIKeyOWFRYYZMLVYOCU-AJZOCDQUSA-N
MW494.57 g/mol
LogP3.69
Rot. Bonds5

About ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate

ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate (PubChem CID 42628273) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate
PubChem CID42628273
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Nameethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate
SMILESCCOC(=O)C1=CC[C@H]2c3c(c4ccc(OC)cc4n3C)C(=O)C1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H26N2O6S/c1-5-34-26(30)19-12-13-20-24-22(18-11-8-16(33-4)14-21(18)27(24)3)25(29)23(19)28(20)35(31,32)17-9-6-15(2)7-10-17/h6-12,14,20,23H,5,13H2,1-4H3/t20-,23?/m0/s1
InChIKeyOWFRYYZMLVYOCU-AJZOCDQUSA-N
XLogP3.69
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate?
The IUPAC name of ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate (CID 42628273) is ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate.
What is the SMILES notation for ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate?
The canonical SMILES for ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate is CCOC(=O)C1=CC[C@H]2c3c(c4ccc(OC)cc4n3C)C(=O)C1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate?
The InChIKey is OWFRYYZMLVYOCU-AJZOCDQUSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-5-34-26(30)19-12-13-20-24-22(18-11-8-16(33-4)14-21(18)27(24)3)25(29)23(19)28(20)35(31,32)17-9-6-15(2)7-10-17/h6-12,14,20,23H,5,13H2,1-4H3/t20-,23?/m0/s1.
What are the key properties of ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate?
ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-6-methoxy-3-methyl-16-(4-methylphenyl)sulfonyl-11-oxo-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7,13-pentaene-13-carboxylate is sourced from PubChem (CID 42628273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).