[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C20H24ClN3O7S — CID 98261368

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C20H24ClN3O7S/c1-23(2)32(29,30)12-7-8-15(21)16(9-12)22-17(25)11-31-18(26)10-24-19(27)13-5-3-4-6-14(13)20(24)28/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyYVKIFRYLURJFKP-KBPBESRZSA-N
MW485.95 g/mol
LogP1.25
Rot. Bonds7

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 98261368) has the molecular formula C20H24ClN3O7S and a molecular weight of 485.95 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID98261368
Molecular FormulaC20H24ClN3O7S
Molecular Weight485.95 g/mol
Exact Mass485.10
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C20H24ClN3O7S/c1-23(2)32(29,30)12-7-8-15(21)16(9-12)22-17(25)11-31-18(26)10-24-19(27)13-5-3-4-6-14(13)20(24)28/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,22,25)/t13-,14-/m0/s1
InChIKeyYVKIFRYLURJFKP-KBPBESRZSA-N
XLogP1.25
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940037
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 3985158
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500146
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2382642
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906836
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51517726
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 4611431
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(cyclooctylamino)acetamide
CID 9265560
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7830031

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 98261368) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is YVKIFRYLURJFKP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H24ClN3O7S/c1-23(2)32(29,30)12-7-8-15(21)16(9-12)22-17(25)11-31-18(26)10-24-19(27)13-5-3-4-6-14(13)20(24)28/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,22,25)/t13-,14-/m0/s1.
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 485.95 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 98261368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).