2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H22Cl2N2O5S — CID 23970834

IUPAC2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(N2C(=O)CC(N(CC3CCCO3)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C22H22Cl2N2O5S/c1-14-4-7-16(8-5-14)26-21(27)12-19(22(26)28)25(13-17-3-2-10-31-17)32(29,30)20-11-15(23)6-9-18(20)24/h4-9,11,17,19H,2-3,10,12-13H2,1H3
InChIKeyCCQQSZBXADJMKN-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.80
Rot. Bonds6

About 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 23970834) has the molecular formula C22H22Cl2N2O5S and a molecular weight of 497.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID23970834
Molecular FormulaC22H22Cl2N2O5S
Molecular Weight497.40 g/mol
Exact Mass496.06
IUPAC Name2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(N2C(=O)CC(N(CC3CCCO3)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1
InChIInChI=1S/C22H22Cl2N2O5S/c1-14-4-7-16(8-5-14)26-21(27)12-19(22(26)28)25(13-17-3-2-10-31-17)32(29,30)20-11-15(23)6-9-18(20)24/h4-9,11,17,19H,2-3,10,12-13H2,1H3
InChIKeyCCQQSZBXADJMKN-UHFFFAOYSA-N
XLogP3.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23743652
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]benzenesulfonamide
CID 23914885
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 23745254
methyl 4-[3-[cyclopentyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886758
[4-[3-[(2,5-dichlorophenyl)sulfonyl-prop-2-enylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23942798
2,5-dichloro-N-cycloheptyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23801920
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23860686
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23743708
2,5-dichloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 25037926
[4-[3-[2-(3-chlorophenyl)ethyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886797
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 23970910
methyl 4-[3-[tert-butyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743520

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 23970834) is 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(N2C(=O)CC(N(CC3CCCO3)S(=O)(=O)c3cc(Cl)ccc3Cl)C2=O)cc1.
What is the InChIKey of 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CCQQSZBXADJMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5S/c1-14-4-7-16(8-5-14)26-21(27)12-19(22(26)28)25(13-17-3-2-10-31-17)32(29,30)20-11-15(23)6-9-18(20)24/h4-9,11,17,19H,2-3,10,12-13H2,1H3.
What are the key properties of 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 497.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 23970834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).