2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide

C31H47N5O4S — CID 66816055

About 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide

2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide (PubChem CID 66816055) has the molecular formula C31H47N5O4S and a molecular weight of 585.82 g/mol. Its IUPAC name is 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
• PubChem CID: 66816055
• Molecular Formula: C31H47N5O4S
• Molecular Weight: 585.82 g/mol
• Exact Mass: 585.33
• IUPAC Name: 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
• SMILES: CC(C)N(CCNC(=O)Cc1ccc(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)cc1)C(C)C
• InChI: InChI=1S/C31H47N5O4S/c1-23(2)36(24(3)4)20-17-32-28(37)22-26-12-10-25(11-13-26)14-21-41(39,40)35-18-15-31(16-19-35)30(38)33-29(34-31)27-8-6-5-7-9-27/h10-14,21,23-24,27H,5-9,15-20,22H2,1-4H3,(H,32,37)(H,33,34,38)
• InChIKey: NJONMMATTWWQEL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.82
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide?

The IUPAC name of 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide (CID 66816055) is 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide?

The canonical SMILES for 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide is CC(C)N(CCNC(=O)Cc1ccc(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)cc1)C(C)C.

What is the InChIKey of 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide?

The InChIKey is NJONMMATTWWQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O4S/c1-23(2)36(24(3)4)20-17-32-28(37)22-26-12-10-25(11-13-26)14-21-41(39,40)35-18-15-31(16-19-35)30(38)33-29(34-31)27-8-6-5-7-9-27/h10-14,21,23-24,27H,5-9,15-20,22H2,1-4H3,(H,32,37)(H,33,34,38).

What are the key properties of 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide?

2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide has a molecular weight of 585.82 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethenyl]phenyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide is sourced from PubChem (CID 66816055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).