(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide

C19H17Cl2F3N2O3S — CID 121269689

IUPAC(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide
SMILESC[C@H]1c2cccc(S(=O)(=O)NCC(F)(F)F)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2F3N2O3S/c1-11-12-4-2-7-17(30(28,29)25-10-19(22,23)24)14(12)9-26(11)18(27)8-13-15(20)5-3-6-16(13)21/h2-7,11,25H,8-10H2,1H3/t11-/m0/s1
InChIKeyZLNHNOXWRDJNCO-NSHDSACASA-N
MW481.32 g/mol
LogP4.48
Rot. Bonds5

About (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide (PubChem CID 121269689) has the molecular formula C19H17Cl2F3N2O3S and a molecular weight of 481.32 g/mol. Its IUPAC name is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide.

Molecular Properties

Compound Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide
PubChem CID121269689
Molecular FormulaC19H17Cl2F3N2O3S
Molecular Weight481.32 g/mol
Exact Mass480.03
IUPAC Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide
SMILESC[C@H]1c2cccc(S(=O)(=O)NCC(F)(F)F)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C19H17Cl2F3N2O3S/c1-11-12-4-2-7-17(30(28,29)25-10-19(22,23)24)14(12)9-26(11)18(27)8-13-15(20)5-3-6-16(13)21/h2-7,11,25H,8-10H2,1H3/t11-/m0/s1
InChIKeyZLNHNOXWRDJNCO-NSHDSACASA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide?
The IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide (CID 121269689) is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide.
What is the SMILES notation for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide?
The canonical SMILES for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide is C[C@H]1c2cccc(S(=O)(=O)NCC(F)(F)F)c2CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide?
The InChIKey is ZLNHNOXWRDJNCO-NSHDSACASA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O3S/c1-11-12-4-2-7-17(30(28,29)25-10-19(22,23)24)14(12)9-26(11)18(27)8-13-15(20)5-3-6-16(13)21/h2-7,11,25H,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide?
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide has a molecular weight of 481.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide is sourced from PubChem (CID 121269689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).