N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C29H33N5O5S2 — CID 155922786

About N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922786) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922786
• Molecular Formula: C29H33N5O5S2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.19
• IUPAC Name: N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CS(=O)(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C29H33N5O5S2/c1-3-41(37,38)33-15-7-8-19(17-33)31-27(35)26-25-24-23(13-14-30-28(24)40-26)34(29(36)32-25)22-12-11-21(16-18(22)2)39-20-9-5-4-6-10-20/h3-6,9-12,16,19,23-24,28,30H,1,7-8,13-15,17H2,2H3,(H,31,35)(H,32,36)/t19-,23?,24?,28?/m1/s1
• InChIKey: URLITTVWNGYUPK-IUKJWVDASA-N
• XLogP: 3.63
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922786) is N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CS(=O)(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(Oc5ccccc5)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is URLITTVWNGYUPK-IUKJWVDASA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-3-41(37,38)33-15-7-8-19(17-33)31-27(35)26-25-24-23(13-14-30-28(24)40-26)34(29(36)32-25)22-12-11-21(16-18(22)2)39-20-9-5-4-6-10-20/h3-6,9-12,16,19,23-24,28,30H,1,7-8,13-15,17H2,2H3,(H,31,35)(H,32,36)/t19-,23?,24?,28?/m1/s1.

What are the key properties of N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 595.75 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).