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

C20H22Cl2N2O3S — CID 121269724

IUPAC(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide
SMILESCC(C)NS(=O)(=O)C1c2ccccc2[C@H](C)N1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-12(2)23-28(26,27)20-15-8-5-4-7-14(15)13(3)24(20)19(25)11-16-17(21)9-6-10-18(16)22/h4-10,12-13,20,23H,11H2,1-3H3/t13-,20?/m0/s1
InChIKeyCOUZVSQTZMZLRT-SZQRVLIRSA-N
MW441.38 g/mol
LogP4.47
Rot. Bonds5

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

(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide (PubChem CID 121269724) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide.

Molecular Properties

Compound Name(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide
PubChem CID121269724
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide
SMILESCC(C)NS(=O)(=O)C1c2ccccc2[C@H](C)N1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-12(2)23-28(26,27)20-15-8-5-4-7-14(15)13(3)24(20)19(25)11-16-17(21)9-6-10-18(16)22/h4-10,12-13,20,23H,11H2,1-3H3/t13-,20?/m0/s1
InChIKeyCOUZVSQTZMZLRT-SZQRVLIRSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide?
The IUPAC name of (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide (CID 121269724) is (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide.
What is the SMILES notation for (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide?
The canonical SMILES for (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide is CC(C)NS(=O)(=O)C1c2ccccc2[C@H](C)N1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide?
The InChIKey is COUZVSQTZMZLRT-SZQRVLIRSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-12(2)23-28(26,27)20-15-8-5-4-7-14(15)13(3)24(20)19(25)11-16-17(21)9-6-10-18(16)22/h4-10,12-13,20,23H,11H2,1-3H3/t13-,20?/m0/s1.
What are the key properties of (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide?
(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide has a molecular weight of 441.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide is sourced from PubChem (CID 121269724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).