2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one

C26H26ClN3O3S — CID 20854833

IUPAC2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccccc1Cl
InChIInChI=1S/C26H26ClN3O3S/c27-24-11-5-2-8-19(24)18-30-25(22-9-3-4-10-23(22)26(30)31)28-20-12-14-21(15-13-20)34(32,33)29-16-6-1-7-17-29/h2-5,8-15,25,28H,1,6-7,16-18H2
InChIKeyMZPJHBAZGMOLLI-UHFFFAOYSA-N
MW496.03 g/mol
LogP5.28
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one (PubChem CID 20854833) has the molecular formula C26H26ClN3O3S and a molecular weight of 496.03 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one
PubChem CID20854833
Molecular FormulaC26H26ClN3O3S
Molecular Weight496.03 g/mol
Exact Mass495.14
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccccc1Cl
InChIInChI=1S/C26H26ClN3O3S/c27-24-11-5-2-8-19(24)18-30-25(22-9-3-4-10-23(22)26(30)31)28-20-12-14-21(15-13-20)34(32,33)29-16-6-1-7-17-29/h2-5,8-15,25,28H,1,6-7,16-18H2
InChIKeyMZPJHBAZGMOLLI-UHFFFAOYSA-N
XLogP5.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(azepan-1-ylsulfonyl)anilino]-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854834
2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
CID 20866638
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854808
2-[(2-chlorophenyl)methyl]-3-(3-methylsulfanylanilino)-3H-isoindol-1-one
CID 20854829
1-(2-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
CID 17257615
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
2-(2-methylpropyl)-1-oxo-N-(4-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46273492
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
N-[(2-fluorophenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826359
1-[(4-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)iminoindol-2-one
CID 23995208
3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
CID 19245125

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one (CID 20854833) is 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)N1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one?
The InChIKey is MZPJHBAZGMOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3S/c27-24-11-5-2-8-19(24)18-30-25(22-9-3-4-10-23(22)26(30)31)28-20-12-14-21(15-13-20)34(32,33)29-16-6-1-7-17-29/h2-5,8-15,25,28H,1,6-7,16-18H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one has a molecular weight of 496.03 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20854833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).