3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide

C22H25ClN4O5S — CID 2119942

IUPAC3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)c1
InChIInChI=1S/C22H25ClN4O5S/c1-4-26(5-2)33(31,32)16-9-6-8-15(12-16)21(29)25-24-18-13-20(28)27(22(18)30)19-11-7-10-17(23)14(19)3/h6-12,18,24H,4-5,13H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyABBBJUFFLKCXNU-GOSISDBHSA-N
MW492.99 g/mol
LogP2.25
Rot. Bonds8

About 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide

3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide (PubChem CID 2119942) has the molecular formula C22H25ClN4O5S and a molecular weight of 492.99 g/mol. Its IUPAC name is 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
PubChem CID2119942
Molecular FormulaC22H25ClN4O5S
Molecular Weight492.99 g/mol
Exact Mass492.12
IUPAC Name3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)c1
InChIInChI=1S/C22H25ClN4O5S/c1-4-26(5-2)33(31,32)16-9-6-8-15(12-16)21(29)25-24-18-13-20(28)27(22(18)30)19-11-7-10-17(23)14(19)3/h6-12,18,24H,4-5,13H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyABBBJUFFLKCXNU-GOSISDBHSA-N
XLogP2.25
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
CID 2119914
N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzohydrazide
CID 4972953
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
3-(diethylsulfamoyl)-N-methylbenzamide
CID 47099917
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-(diethylsulfamoyl)-N-propylbenzamide
CID 2709423
3-[[(2-cyclopentylacetyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 2712357
3-chloro-N'-[2,5-dioxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]benzohydrazide
CID 3780901
N-[(1R,2S)-2-(4-chloro-3-fluorophenyl)cyclopropyl]-3-(diethylsulfamoyl)benzamide
CID 139011561
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
3-(diethylsulfamoyl)-N-(2-oxopiperidin-3-yl)benzamide
CID 51128604
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4986989

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide (CID 2119942) is 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NN[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2=O)c1.
What is the InChIKey of 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is ABBBJUFFLKCXNU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN4O5S/c1-4-26(5-2)33(31,32)16-9-6-8-15(12-16)21(29)25-24-18-13-20(28)27(22(18)30)19-11-7-10-17(23)14(19)3/h6-12,18,24H,4-5,13H2,1-3H3,(H,25,29)/t18-/m1/s1.
What are the key properties of 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide?
3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 492.99 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3R)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamoyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2119942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).