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

C23H23Cl2N5O4S — CID 10165602

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

N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 10165602) has the molecular formula C23H23Cl2N5O4S and a molecular weight of 536.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 10165602
• Molecular Formula: C23H23Cl2N5O4S
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.08
• IUPAC Name: N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: N#CCCN(Cc1cccnc1)C(=O)C1=NOC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1
• InChI: InChI=1S/C23H23Cl2N5O4S/c24-18-4-5-19(25)21(13-18)35(32,33)30-11-6-23(7-12-30)14-20(28-34-23)22(31)29(10-2-8-26)16-17-3-1-9-27-15-17/h1,3-5,9,13,15H,2,6-7,10-12,14,16H2
• InChIKey: VFVNVSZERYXMMN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 115.96 Ų
• 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	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 10165602) is N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

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

The canonical SMILES for N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is N#CCCN(Cc1cccnc1)C(=O)C1=NOC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1.

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

The InChIKey is VFVNVSZERYXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O4S/c24-18-4-5-19(25)21(13-18)35(32,33)30-11-6-23(7-12-30)14-20(28-34-23)22(31)29(10-2-8-26)16-17-3-1-9-27-15-17/h1,3-5,9,13,15H,2,6-7,10-12,14,16H2.

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

N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 10165602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).