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

C24H27N3O4S — CID 91460219

IUPAC8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NC4CC4c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C24H27N3O4S/c1-17-7-9-19(10-8-17)32(29,30)27-13-11-24(12-14-27)16-22(26-31-24)23(28)25-21-15-20(21)18-5-3-2-4-6-18/h2-10,16,20-21,26H,11-15H2,1H3,(H,25,28)
InChIKeyROPUTHCYEDQLID-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.61
Rot. Bonds5

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

8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91460219) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91460219
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NC4CC4c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C24H27N3O4S/c1-17-7-9-19(10-8-17)32(29,30)27-13-11-24(12-14-27)16-22(26-31-24)23(28)25-21-15-20(21)18-5-3-2-4-6-18/h2-10,16,20-21,26H,11-15H2,1H3,(H,25,28)
InChIKeyROPUTHCYEDQLID-UHFFFAOYSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91460219) is 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NC4CC4c4ccccc4)NO3)CC2)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is ROPUTHCYEDQLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17-7-9-19(10-8-17)32(29,30)27-13-11-24(12-14-27)16-22(26-31-24)23(28)25-21-15-20(21)18-5-3-2-4-6-18/h2-10,16,20-21,26H,11-15H2,1H3,(H,25,28).
What are the key properties of 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91460219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).