2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one

C25H25N3O4S — CID 20866638

IUPAC2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccccc1
InChIInChI=1S/C25H25N3O4S/c29-25-23-9-5-4-8-22(23)24(28(25)18-19-6-2-1-3-7-19)26-20-10-12-21(13-11-20)33(30,31)27-14-16-32-17-15-27/h1-13,24,26H,14-18H2
InChIKeyMPIYAWBVYZWZLX-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.47
Rot. Bonds6

About 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one

2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one (PubChem CID 20866638) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
PubChem CID20866638
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccccc1
InChIInChI=1S/C25H25N3O4S/c29-25-23-9-5-4-8-22(23)24(28(25)18-19-6-2-1-3-7-19)26-20-10-12-21(13-11-20)33(30,31)27-14-16-32-17-15-27/h1-13,24,26H,14-18H2
InChIKeyMPIYAWBVYZWZLX-UHFFFAOYSA-N
XLogP3.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylanilino)-3H-isoindol-1-one
CID 20854833
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
N-benzyl-N'-(4-morpholin-4-ylsulfonylphenyl)butanediamide
CID 45028132
4-[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 8902409
1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
3-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-3H-2-benzofuran-1-one
CID 19245125
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
2-[(4-morpholin-4-ylsulfonylphenyl)hydrazinylidene]indene-1,3-dione
CID 2349090
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
2-(1,3-dioxoisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3340504

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one (CID 20866638) is 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one?
The InChIKey is MPIYAWBVYZWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-25-23-9-5-4-8-22(23)24(28(25)18-19-6-2-1-3-7-19)26-20-10-12-21(13-11-20)33(30,31)27-14-16-32-17-15-27/h1-13,24,26H,14-18H2.
What are the key properties of 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one?
2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one has a molecular weight of 463.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).