N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide

C27H19ClN2O3S — CID 23098692

IUPACN-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1ccc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H19ClN2O3S/c28-20-7-11-22(12-8-20)30-25(31)16-24(27(30)33)34-23-13-9-21(10-14-23)29-26(32)19-6-5-17-3-1-2-4-18(17)15-19/h1-15,24H,16H2,(H,29,32)
InChIKeyAFGBZRHGAWXRLS-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.17
Rot. Bonds5

About N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 23098692) has the molecular formula C27H19ClN2O3S and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID23098692
Molecular FormulaC27H19ClN2O3S
Molecular Weight486.98 g/mol
Exact Mass486.08
IUPAC NameN-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1ccc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H19ClN2O3S/c28-20-7-11-22(12-8-20)30-25(31)16-24(27(30)33)34-23-13-9-21(10-14-23)29-26(32)19-6-5-17-3-1-2-4-18(17)15-19/h1-15,24H,16H2,(H,29,32)
InChIKeyAFGBZRHGAWXRLS-UHFFFAOYSA-N
XLogP6.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.17
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

2,4-dichloro-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
CID 23100634
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23095222
N-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23098968
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22779335
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 21172165

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide (CID 23098692) is N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(Nc1ccc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is AFGBZRHGAWXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O3S/c28-20-7-11-22(12-8-20)30-25(31)16-24(27(30)33)34-23-13-9-21(10-14-23)29-26(32)19-6-5-17-3-1-2-4-18(17)15-19/h1-15,24H,16H2,(H,29,32).
What are the key properties of N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 23098692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).