N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H23Cl2N3O4S — CID 91018741

About N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91018741) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• PubChem CID: 91018741
• Molecular Formula: C22H23Cl2N3O4S
• Molecular Weight: 496.42 g/mol
• Exact Mass: 495.08
• IUPAC Name: N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NCc4cc(Cl)cc(Cl)c4)NO3)CC2)cc1
• InChI: InChI=1S/C22H23Cl2N3O4S/c1-15-2-4-19(5-3-15)32(29,30)27-8-6-22(7-9-27)13-20(26-31-22)21(28)25-14-16-10-17(23)12-18(24)11-16/h2-5,10-13,26H,6-9,14H2,1H3,(H,25,28)
• InChIKey: BQHYGZWIPZLDKR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91018741) is N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NCc4cc(Cl)cc(Cl)c4)NO3)CC2)cc1.

What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

The InChIKey is BQHYGZWIPZLDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-15-2-4-19(5-3-15)32(29,30)27-8-6-22(7-9-27)13-20(26-31-22)21(28)25-14-16-10-17(23)12-18(24)11-16/h2-5,10-13,26H,6-9,14H2,1H3,(H,25,28).

What are the key properties of N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?

N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 496.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91018741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).