2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one

C18H19ClN2O3S — CID 69185665

IUPAC2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CC(N)C(=O)N2Cc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C18H19ClN2O3S/c1-25(23,24)15-7-6-12(16(19)9-15)8-17(20)18(22)21-10-13-4-2-3-5-14(13)11-21/h2-7,9,17H,8,10-11,20H2,1H3
InChIKeyJKEWVODHLOEPRV-UHFFFAOYSA-N
MW378.88 g/mol
LogP2.16
Rot. Bonds4

About 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one

2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one (PubChem CID 69185665) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
PubChem CID69185665
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CC(N)C(=O)N2Cc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C18H19ClN2O3S/c1-25(23,24)15-7-6-12(16(19)9-15)8-17(20)18(22)21-10-13-4-2-3-5-14(13)11-21/h2-7,9,17H,8,10-11,20H2,1H3
InChIKeyJKEWVODHLOEPRV-UHFFFAOYSA-N
XLogP2.16
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The IUPAC name of 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one (CID 69185665) is 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The canonical SMILES for 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one is CS(=O)(=O)c1ccc(CC(N)C(=O)N2Cc3ccccc3C2)c(Cl)c1.
What is the InChIKey of 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
The InChIKey is JKEWVODHLOEPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-25(23,24)15-7-6-12(16(19)9-15)8-17(20)18(22)21-10-13-4-2-3-5-14(13)11-21/h2-7,9,17H,8,10-11,20H2,1H3.
What are the key properties of 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one?
2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one has a molecular weight of 378.88 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one is sourced from PubChem (CID 69185665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).