3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one

C26H26N2O3S — CID 139836729

IUPAC3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](C3(c4ccccc4)Cc4ccccc4NC3=O)C2)cc1
InChIInChI=1S/C26H26N2O3S/c1-19-11-13-23(14-12-19)32(30,31)28-16-15-22(18-28)26(21-8-3-2-4-9-21)17-20-7-5-6-10-24(20)27-25(26)29/h2-14,22H,15-18H2,1H3,(H,27,29)/t22-,26?/m1/s1
InChIKeyFLJLRTFFUYBJJI-FPSALIRRSA-N
MW446.57 g/mol
LogP4.14
Rot. Bonds4

About 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one

3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one (PubChem CID 139836729) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
PubChem CID139836729
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](C3(c4ccccc4)Cc4ccccc4NC3=O)C2)cc1
InChIInChI=1S/C26H26N2O3S/c1-19-11-13-23(14-12-19)32(30,31)28-16-15-22(18-28)26(21-8-3-2-4-9-21)17-20-7-5-6-10-24(20)27-25(26)29/h2-14,22H,15-18H2,1H3,(H,27,29)/t22-,26?/m1/s1
InChIKeyFLJLRTFFUYBJJI-FPSALIRRSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(4'aR,5S)-3'-(4-methylphenyl)sulfonyl-8'-nitro-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
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(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
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(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
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1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
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3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one?
The IUPAC name of 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one (CID 139836729) is 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one.
What is the SMILES notation for 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one?
The canonical SMILES for 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one is Cc1ccc(S(=O)(=O)N2CC[C@@H](C3(c4ccccc4)Cc4ccccc4NC3=O)C2)cc1.
What is the InChIKey of 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one?
The InChIKey is FLJLRTFFUYBJJI-FPSALIRRSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-19-11-13-23(14-12-19)32(30,31)28-16-15-22(18-28)26(21-8-3-2-4-9-21)17-20-7-5-6-10-24(20)27-25(26)29/h2-14,22H,15-18H2,1H3,(H,27,29)/t22-,26?/m1/s1.
What are the key properties of 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one?
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one has a molecular weight of 446.57 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one is sourced from PubChem (CID 139836729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).