4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide

C19H20ClN3O4S — CID 2877567

IUPAC4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1Cl
InChIInChI=1S/C19H20ClN3O4S/c1-12-2-5-14(10-16(12)20)23-18(24)11-17(19(23)25)22-9-8-13-3-6-15(7-4-13)28(21,26)27/h2-7,10,17,22H,8-9,11H2,1H3,(H2,21,26,27)
InChIKeyXXTCHQYCFPCHIN-UHFFFAOYSA-N
MW421.91 g/mol
LogP1.76
Rot. Bonds6

About 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide

4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 2877567) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID2877567
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1Cl
InChIInChI=1S/C19H20ClN3O4S/c1-12-2-5-14(10-16(12)20)23-18(24)11-17(19(23)25)22-9-8-13-3-6-15(7-4-13)28(21,26)27/h2-7,10,17,22H,8-9,11H2,1H3,(H2,21,26,27)
InChIKeyXXTCHQYCFPCHIN-UHFFFAOYSA-N
XLogP1.76
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide (CID 2877567) is 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(N2C(=O)CC(NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1Cl.
What is the InChIKey of 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is XXTCHQYCFPCHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-12-2-5-14(10-16(12)20)23-18(24)11-17(19(23)25)22-9-8-13-3-6-15(7-4-13)28(21,26)27/h2-7,10,17,22H,8-9,11H2,1H3,(H2,21,26,27).
What are the key properties of 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 421.91 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2877567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).