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

C18H18ClN3O4S — CID 2877376

IUPAC4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-11-2-5-13(8-15(11)19)22-17(23)9-16(18(22)24)21-10-12-3-6-14(7-4-12)27(20,25)26/h2-8,16,21H,9-10H2,1H3,(H2,20,25,26)
InChIKeyXAJPBZPBFNLVTK-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.72
Rot. Bonds5

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

4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide (PubChem CID 2877376) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
PubChem CID2877376
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-11-2-5-13(8-15(11)19)22-17(23)9-16(18(22)24)21-10-12-3-6-14(7-4-12)27(20,25)26/h2-8,16,21H,9-10H2,1H3,(H2,20,25,26)
InChIKeyXAJPBZPBFNLVTK-UHFFFAOYSA-N
XLogP1.72
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.72
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-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide (CID 2877376) is 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide is Cc1ccc(N2C(=O)CC(NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1Cl.
What is the InChIKey of 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
The InChIKey is XAJPBZPBFNLVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-11-2-5-13(8-15(11)19)22-17(23)9-16(18(22)24)21-10-12-3-6-14(7-4-12)27(20,25)26/h2-8,16,21H,9-10H2,1H3,(H2,20,25,26).
What are the key properties of 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide?
4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide has a molecular weight of 407.88 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 2877376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).