N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H23Cl2N5O4S — CID 91145914

About N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91145914) has the molecular formula C23H23Cl2N5O4S and a molecular weight of 536.44 g/mol. Its IUPAC name is N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• PubChem CID: 91145914
• Molecular Formula: C23H23Cl2N5O4S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• SMILES: N#CCCC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1)c1cccnc1
• InChI: InChI=1S/C23H23Cl2N5O4S/c24-17-5-6-18(25)21(13-17)35(32,33)30-11-7-23(8-12-30)14-20(29-34-23)22(31)28-19(4-1-9-26)16-3-2-10-27-15-16/h2-3,5-6,10,13-15,19,29H,1,4,7-8,11-12H2,(H,28,31)
• InChIKey: MPRKPPGBSVECQW-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The IUPAC name of N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91145914) is N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

What is the SMILES notation for N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The canonical SMILES for N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is N#CCCC(NC(=O)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1)c1cccnc1.

What is the InChIKey of N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The InChIKey is MPRKPPGBSVECQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4S/c24-17-5-6-18(25)21(13-17)35(32,33)30-11-7-23(8-12-30)14-20(29-34-23)22(31)28-19(4-1-9-26)16-3-2-10-27-15-16/h2-3,5-6,10,13-15,19,29H,1,4,7-8,11-12H2,(H,28,31).

What are the key properties of N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-1-pyridin-3-ylpropyl)-8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91145914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).