(5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C19H17ClF3NO4S — CID 53319905

IUPAC(5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO4S/c1-11(19(21,22)23)28-17-6-5-15(29(2,26)27)8-16(17)18(25)24-9-12-3-4-14(20)7-13(12)10-24/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyNKRSPRREAOOIMI-NSHDSACASA-N
MW447.86 g/mol
LogP4.23
Rot. Bonds4

About (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

(5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 53319905) has the molecular formula C19H17ClF3NO4S and a molecular weight of 447.86 g/mol. Its IUPAC name is (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID53319905
Molecular FormulaC19H17ClF3NO4S
Molecular Weight447.86 g/mol
Exact Mass447.05
IUPAC Name(5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIInChI=1S/C19H17ClF3NO4S/c1-11(19(21,22)23)28-17-6-5-15(29(2,26)27)8-16(17)18(25)24-9-12-3-4-14(20)7-13(12)10-24/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyNKRSPRREAOOIMI-NSHDSACASA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 53319905) is (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F.
What is the InChIKey of (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is NKRSPRREAOOIMI-NSHDSACASA-N. The full InChI is InChI=1S/C19H17ClF3NO4S/c1-11(19(21,22)23)28-17-6-5-15(29(2,26)27)8-16(17)18(25)24-9-12-3-4-14(20)7-13(12)10-24/h3-8,11H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
(5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 447.86 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dihydroisoindol-2-yl)-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 53319905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).