ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate

C31H37N3O5S — CID 10578844

IUPACethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccc(S(=O)(=O)NCCc5ccccc5OC)cc41)[C@@H]32
InChIInChI=1S/C31H37N3O5S/c1-4-31-15-8-17-33-18-14-23-24-19-22(40(36,37)32-16-13-21-9-6-7-10-27(21)38-3)11-12-25(24)34(28(23)29(31)33)26(20-31)30(35)39-5-2/h6-7,9-12,19-20,29,32H,4-5,8,13-18H2,1-3H3/t29-,31+/m1/s1
InChIKeyDYDRUWQVIYEUIF-VEEOACQBSA-N
MW563.72 g/mol
LogP4.68
Rot. Bonds9

About ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate

ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (PubChem CID 10578844) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate.

Molecular Properties

Compound Nameethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
PubChem CID10578844
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Nameethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate
SMILESCCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccc(S(=O)(=O)NCCc5ccccc5OC)cc41)[C@@H]32
InChIInChI=1S/C31H37N3O5S/c1-4-31-15-8-17-33-18-14-23-24-19-22(40(36,37)32-16-13-21-9-6-7-10-27(21)38-3)11-12-25(24)34(28(23)29(31)33)26(20-31)30(35)39-5-2/h6-7,9-12,19-20,29,32H,4-5,8,13-18H2,1-3H3/t29-,31+/m1/s1
InChIKeyDYDRUWQVIYEUIF-VEEOACQBSA-N
XLogP4.68
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The IUPAC name of ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate (CID 10578844) is ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate.
What is the SMILES notation for ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The canonical SMILES for ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccc(S(=O)(=O)NCCc5ccccc5OC)cc41)[C@@H]32.
What is the InChIKey of ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
The InChIKey is DYDRUWQVIYEUIF-VEEOACQBSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-4-31-15-8-17-33-18-14-23-24-19-22(40(36,37)32-16-13-21-9-6-7-10-27(21)38-3)11-12-25(24)34(28(23)29(31)33)26(20-31)30(35)39-5-2/h6-7,9-12,19-20,29,32H,4-5,8,13-18H2,1-3H3/t29-,31+/m1/s1.
What are the key properties of ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate?
ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (15S,19S)-15-ethyl-5-[2-(2-methoxyphenyl)ethylsulfamoyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 10578844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).