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

C20H22Cl2N2O3S — CID 121269725

IUPAC(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide
SMILESCC(C)NS(=O)(=O)[C@@]1(C)c2ccccc2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-13(2)23-28(26,27)20(3)16-8-5-4-7-14(16)12-24(20)19(25)11-15-17(21)9-6-10-18(15)22/h4-10,13,23H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyJIQZPBDSGDIKKM-FQEVSTJZSA-N
MW441.38 g/mol
LogP4.08
Rot. Bonds5

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

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide (PubChem CID 121269725) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide.

Molecular Properties

Compound Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide
PubChem CID121269725
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide
SMILESCC(C)NS(=O)(=O)[C@@]1(C)c2ccccc2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H22Cl2N2O3S/c1-13(2)23-28(26,27)20(3)16-8-5-4-7-14(16)12-24(20)19(25)11-15-17(21)9-6-10-18(15)22/h4-10,13,23H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyJIQZPBDSGDIKKM-FQEVSTJZSA-N
XLogP4.08
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 ≤ 54.08
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-propan-2-yl-3H-isoindole-1-sulfonamide?
The IUPAC name of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide (CID 121269725) is (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide.
What is the SMILES notation for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide?
The canonical SMILES for (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide is CC(C)NS(=O)(=O)[C@@]1(C)c2ccccc2CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide?
The InChIKey is JIQZPBDSGDIKKM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-13(2)23-28(26,27)20(3)16-8-5-4-7-14(16)12-24(20)19(25)11-15-17(21)9-6-10-18(15)22/h4-10,13,23H,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of (1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide?
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide has a molecular weight of 441.38 g/mol, XLogP of 4.08, 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-propan-2-yl-3H-isoindole-1-sulfonamide is sourced from PubChem (CID 121269725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).