(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one

C21H21NO3S — CID 101110390

IUPAC(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)C(=O)C[C@@H]3[C@H]2C)cc1
InChIInChI=1S/C21H21NO3S/c1-14-8-10-17(11-9-14)26(24,25)22-13-19-18(15(22)2)12-20(23)21(19)16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3/t15-,18-/m1/s1
InChIKeyIKDPSNKBEOVMGP-CRAIPNDOSA-N
MW367.47 g/mol
LogP3.43
Rot. Bonds3

About (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one

(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 101110390) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID101110390
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)C(=O)C[C@@H]3[C@H]2C)cc1
InChIInChI=1S/C21H21NO3S/c1-14-8-10-17(11-9-14)26(24,25)22-13-19-18(15(22)2)12-20(23)21(19)16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3/t15-,18-/m1/s1
InChIKeyIKDPSNKBEOVMGP-CRAIPNDOSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
5-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-4,5-dihydropyridazin-3-one
CID 13482072
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
1-(4-methylphenyl)sulfonyl-6-phenyl-2,6-dihydropyridin-3-one
CID 102530463
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid
CID 177413041
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one (CID 101110390) is (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=C(c4ccccc4)C(=O)C[C@@H]3[C@H]2C)cc1.
What is the InChIKey of (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is IKDPSNKBEOVMGP-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-14-8-10-17(11-9-14)26(24,25)22-13-19-18(15(22)2)12-20(23)21(19)16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one?
(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 367.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 101110390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).