(3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C21H16ClNO3S — CID 57343158

IUPAC(3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClNO3S/c1-14-6-12-17(13-7-14)27(25,26)23-20(15-8-10-16(22)11-9-15)18-4-2-3-5-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1
InChIKeyYGCMYDLPOCRPCW-FQEVSTJZSA-N
MW397.88 g/mol
LogP4.58
Rot. Bonds3

About (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

(3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 57343158) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID57343158
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name(3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClNO3S/c1-14-6-12-17(13-7-14)27(25,26)23-20(15-8-10-16(22)11-9-15)18-4-2-3-5-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1
InChIKeyYGCMYDLPOCRPCW-FQEVSTJZSA-N
XLogP4.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 57343158) is (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is YGCMYDLPOCRPCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c1-14-6-12-17(13-7-14)27(25,26)23-20(15-8-10-16(22)11-9-15)18-4-2-3-5-19(18)21(23)24/h2-13,20H,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
(3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 397.88 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 57343158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).