N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide

C18H17ClN2O4S — CID 113082089

IUPACN-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2C(=O)c3cccc(Cl)c3C2=O)cc1C
InChIInChI=1S/C18H17ClN2O4S/c1-11-6-7-13(10-12(11)2)26(24,25)20-8-9-21-17(22)14-4-3-5-15(19)16(14)18(21)23/h3-7,10,20H,8-9H2,1-2H3
InChIKeyLGPHDHPZMDKHND-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.53
Rot. Bonds5

About N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide

N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 113082089) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID113082089
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC NameN-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2C(=O)c3cccc(Cl)c3C2=O)cc1C
InChIInChI=1S/C18H17ClN2O4S/c1-11-6-7-13(10-12(11)2)26(24,25)20-8-9-21-17(22)14-4-3-5-15(19)16(14)18(21)23/h3-7,10,20H,8-9H2,1-2H3
InChIKeyLGPHDHPZMDKHND-UHFFFAOYSA-N
XLogP2.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluoro-1,3-dioxoisoindol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 113082397
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 113081978
4-chloro-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121022939
N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,5-dimethoxybenzamide
CID 113082038
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 113082483
3,4-dimethyl-N-[2-(3-methyl-2-oxobenzimidazol-1-yl)ethyl]benzenesulfonamide
CID 110396338
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
N-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]benzenesulfonamide
CID 113083500
2-[(3,4-dimethylphenyl)sulfonylamino]ethanesulfonyl chloride
CID 81357871
4-(2-chloro-6-methoxyphenyl)-3-propan-2-yl-N-propylbenzenesulfonamide
CID 166940341
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 110321583

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide (CID 113082089) is N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2C(=O)c3cccc(Cl)c3C2=O)cc1C.
What is the InChIKey of N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is LGPHDHPZMDKHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-11-6-7-13(10-12(11)2)26(24,25)20-8-9-21-17(22)14-4-3-5-15(19)16(14)18(21)23/h3-7,10,20H,8-9H2,1-2H3.
What are the key properties of N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 392.86 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 113082089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).