ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate

C29H26N2O6S — CID 139185552

IUPACethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(CC(=O)N(c3ccccc3)C2=O)C1
InChIInChI=1S/C29H26N2O6S/c1-3-37-27(33)24-18-29(19-25(32)30(28(29)34)22-12-8-5-9-13-22)31(26(24)21-10-6-4-7-11-21)38(35,36)23-16-14-20(2)15-17-23/h4-17H,3,18-19H2,1-2H3/t29-/m0/s1
InChIKeyDNHJCIXKJJNMPN-LJAQVGFWSA-N
MW530.60 g/mol
LogP4.07
Rot. Bonds6

About ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate

ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 139185552) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID139185552
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Nameethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(CC(=O)N(c3ccccc3)C2=O)C1
InChIInChI=1S/C29H26N2O6S/c1-3-37-27(33)24-18-29(19-25(32)30(28(29)34)22-12-8-5-9-13-22)31(26(24)21-10-6-4-7-11-21)38(35,36)23-16-14-20(2)15-17-23/h4-17H,3,18-19H2,1-2H3/t29-/m0/s1
InChIKeyDNHJCIXKJJNMPN-LJAQVGFWSA-N
XLogP4.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate (CID 139185552) is ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@]2(CC(=O)N(c3ccccc3)C2=O)C1.
What is the InChIKey of ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is DNHJCIXKJJNMPN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-3-37-27(33)24-18-29(19-25(32)30(28(29)34)22-12-8-5-9-13-22)31(26(24)21-10-6-4-7-11-21)38(35,36)23-16-14-20(2)15-17-23/h4-17H,3,18-19H2,1-2H3/t29-/m0/s1.
What are the key properties of ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 139185552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).