(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one

C21H16FNO3S — CID 57343163

IUPAC(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3cc(F)ccc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H16FNO3S/c1-14-7-10-17(11-8-14)27(25,26)23-20(15-5-3-2-4-6-15)18-12-9-16(22)13-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1
InChIKeyVORFONZMHSXQEK-FQEVSTJZSA-N
MW381.43 g/mol
LogP4.07
Rot. Bonds3

About (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one

(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (PubChem CID 57343163) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
PubChem CID57343163
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3cc(F)ccc3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H16FNO3S/c1-14-7-10-17(11-8-14)27(25,26)23-20(15-5-3-2-4-6-15)18-12-9-16(22)13-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1
InChIKeyVORFONZMHSXQEK-FQEVSTJZSA-N
XLogP4.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1,3-Dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 323350
2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3908167
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
4-fluoro-N-[[4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155562807
1-(3-Fluorobenzoyl)-4-[(4-isopropylphenyl)sulfonyl]piperazine
CID 3237315
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-((4-Methylphenyl)sulfonyl)-1H-isoindole-1,3(2H)-dione
CID 214133
2-{2-[(2-Naphthylsulfonyl)amino]ethyl}isoindolin-1-one
CID 1960218
2-(4-fluorobenzyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide
CID 2457081
2-[3-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2550597

Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (CID 57343163) is (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3cc(F)ccc3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is VORFONZMHSXQEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-14-7-10-17(11-8-14)27(25,26)23-20(15-5-3-2-4-6-15)18-12-9-16(22)13-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1.
What are the key properties of (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
(3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one has a molecular weight of 381.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-fluoro-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 57343163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).