(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one

C34H31N3O4S — CID 132531756

IUPAC(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]12[C@@H](CC(=O)c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccccc1
InChIInChI=1S/C34H31N3O4S/c1-24-18-20-30(21-19-24)42(40,41)36-23-28(22-31(38)26-12-6-3-7-13-26)34(32(36)27-14-8-4-9-15-27)25(2)35-37(33(34)39)29-16-10-5-11-17-29/h3-21,28,32H,22-23H2,1-2H3/t28-,32-,34+/m0/s1
InChIKeyXSGBIRSKUPRPGL-RRICVXEHSA-N
MW577.71 g/mol
LogP6.04
Rot. Bonds7

About (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one

(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one (PubChem CID 132531756) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one
PubChem CID132531756
Molecular FormulaC34H31N3O4S
Molecular Weight577.71 g/mol
Exact Mass577.20
IUPAC Name(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]12[C@@H](CC(=O)c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccccc1
InChIInChI=1S/C34H31N3O4S/c1-24-18-20-30(21-19-24)42(40,41)36-23-28(22-31(38)26-12-6-3-7-13-26)34(32(36)27-14-8-4-9-15-27)25(2)35-37(33(34)39)29-16-10-5-11-17-29/h3-21,28,32H,22-23H2,1-2H3/t28-,32-,34+/m0/s1
InChIKeyXSGBIRSKUPRPGL-RRICVXEHSA-N
XLogP6.04
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
2-[(2S,3S)-3-(dibenzylamino)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-1-phenylethanone
CID 102458993
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
(5S,10S)-9-(4-methylphenyl)sulfonyl-10-phenyl-1-oxa-9-azaspiro[4.5]deca-3,6-diene
CID 11405951
2-[(3R,4S,5R)-1-(4-methylphenyl)sulfonyl-4-nitro-5-phenylpyrrolidin-3-yl]-1-naphthalen-2-ylethanone
CID 122382593
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]-tri(propan-2-yl)silane
CID 11167017
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
(2S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 58434618
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564

Frequently Asked Questions

What is the IUPAC name of (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one?
The IUPAC name of (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one (CID 132531756) is (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one is CC1=NN(c2ccccc2)C(=O)[C@@]12[C@@H](CC(=O)c1ccccc1)CN(S(=O)(=O)c1ccc(C)cc1)[C@H]2c1ccccc1.
What is the InChIKey of (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one?
The InChIKey is XSGBIRSKUPRPGL-RRICVXEHSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-24-18-20-30(21-19-24)42(40,41)36-23-28(22-31(38)26-12-6-3-7-13-26)34(32(36)27-14-8-4-9-15-27)25(2)35-37(33(34)39)29-16-10-5-11-17-29/h3-21,28,32H,22-23H2,1-2H3/t28-,32-,34+/m0/s1.
What are the key properties of (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one?
(5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one has a molecular weight of 577.71 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9R)-1-methyl-7-(4-methylphenyl)sulfonyl-9-phenacyl-3,6-diphenyl-2,3,7-triazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 132531756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).