(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one

C22H16F3NO3S — CID 57343263

IUPAC(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3NO3S/c1-14-6-12-17(13-7-14)30(28,29)26-20(18-4-2-3-5-19(18)21(26)27)15-8-10-16(11-9-15)22(23,24)25/h2-13,20H,1H3/t20-/m0/s1
InChIKeyBEDMUWIXUSUXAR-FQEVSTJZSA-N
MW431.44 g/mol
LogP4.95
Rot. Bonds3

About (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one

(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one (PubChem CID 57343263) has the molecular formula C22H16F3NO3S and a molecular weight of 431.44 g/mol. Its IUPAC name is (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one
PubChem CID57343263
Molecular FormulaC22H16F3NO3S
Molecular Weight431.44 g/mol
Exact Mass431.08
IUPAC Name(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H16F3NO3S/c1-14-6-12-17(13-7-14)30(28,29)26-20(18-4-2-3-5-19(18)21(26)27)15-8-10-16(11-9-15)22(23,24)25/h2-13,20H,1H3/t20-/m0/s1
InChIKeyBEDMUWIXUSUXAR-FQEVSTJZSA-N
XLogP4.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
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4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
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4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
2-methyl-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431519
2-{[2-(Trifluoromethyl)phenyl]methyl}-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382249
2-{[4-(Trifluoromethyl)phenyl]methyl}-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 10337354
5-[4-(4-Propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 24978788
(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanamide
CID 45380191
4-[(5-Tert-butyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602471
4-[2-(5-Tert-butyl-1,3-dioxoisoindol-2-yl)ethyl]benzenesulfonamide
CID 137635300

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one (CID 57343263) is (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
The InChIKey is BEDMUWIXUSUXAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16F3NO3S/c1-14-6-12-17(13-7-14)30(28,29)26-20(18-4-2-3-5-19(18)21(26)27)15-8-10-16(11-9-15)22(23,24)25/h2-13,20H,1H3/t20-/m0/s1.
What are the key properties of (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one?
(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one has a molecular weight of 431.44 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 57343263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).