3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C29H22ClN3O4S — CID 83277780

IUPAC3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C29H22ClN3O4S/c1-18-7-9-21(10-8-18)31-25-26(29(36)33(28(25)35)17-23-6-3-15-37-23)38-24-13-11-22(12-14-24)32-27(34)19-4-2-5-20(30)16-19/h2-16,31H,17H2,1H3,(H,32,34)
InChIKeyUVGGTNKRUFFDCT-UHFFFAOYSA-N
MW544.03 g/mol
LogP6.48
Rot. Bonds8

About 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277780) has the molecular formula C29H22ClN3O4S and a molecular weight of 544.03 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83277780
Molecular FormulaC29H22ClN3O4S
Molecular Weight544.03 g/mol
Exact Mass543.10
IUPAC Name3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C29H22ClN3O4S/c1-18-7-9-21(10-8-18)31-25-26(29(36)33(28(25)35)17-23-6-3-15-37-23)38-24-13-11-22(12-14-24)32-27(34)19-4-2-5-20(30)16-19/h2-16,31H,17H2,1H3,(H,32,34)
InChIKeyUVGGTNKRUFFDCT-UHFFFAOYSA-N
XLogP6.48
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277780) is 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4cccc(Cl)c4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is UVGGTNKRUFFDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4S/c1-18-7-9-21(10-8-18)31-25-26(29(36)33(28(25)35)17-23-6-3-15-37-23)38-24-13-11-22(12-14-24)32-27(34)19-4-2-5-20(30)16-19/h2-16,31H,17H2,1H3,(H,32,34).
What are the key properties of 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 544.03 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).