2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide

C21H23N3O6S — CID 108572092

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O6S/c1-13-10-17(30-3)18(11-14(13)2)31(28,29)23-9-8-22-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-7,10-11,23H,8-9,12H2,1-3H3,(H,22,25)
InChIKeyULPOZGJVUMGPDD-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.00
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 108572092) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide
PubChem CID108572092
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCCNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H23N3O6S/c1-13-10-17(30-3)18(11-14(13)2)31(28,29)23-9-8-22-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-7,10-11,23H,8-9,12H2,1-3H3,(H,22,25)
InChIKeyULPOZGJVUMGPDD-UHFFFAOYSA-N
XLogP1.00
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]-4-phenoxybutanamide
CID 108573003
N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]-2-sulfanylbenzamide
CID 108573477
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 108574284
2-(4-ethoxyphenyl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 108573136
4-tert-butyl-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]benzamide
CID 108573220
N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 108573631
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
2-(1,3-dioxoisoindol-2-yl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502774
(2-methoxyphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670967
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19171375
N-[2-[(4,5-dimethoxy-2-methylphenyl)sulfonylamino]ethyl]acetamide
CID 35304540
N-[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-4-methylbenzamide
CID 108537946

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide (CID 108572092) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide is COc1cc(C)c(C)cc1S(=O)(=O)NCCNC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide?
The InChIKey is ULPOZGJVUMGPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13-10-17(30-3)18(11-14(13)2)31(28,29)23-9-8-22-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-7,10-11,23H,8-9,12H2,1-3H3,(H,22,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 108572092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).