[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

C29H23ClN2O6S — CID 23801844

IUPAC[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C29H23ClN2O6S/c1-19(33)38-24-13-11-23(12-14-24)32-28(34)17-27(29(32)35)31(18-22-8-4-5-9-26(22)30)39(36,37)25-15-10-20-6-2-3-7-21(20)16-25/h2-16,27H,17-18H2,1H3
InChIKeyZGELOTONWRWGEN-UHFFFAOYSA-N
MW563.03 g/mol
LogP4.94
Rot. Bonds7

About [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate

[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 23801844) has the molecular formula C29H23ClN2O6S and a molecular weight of 563.03 g/mol. Its IUPAC name is [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
PubChem CID23801844
Molecular FormulaC29H23ClN2O6S
Molecular Weight563.03 g/mol
Exact Mass562.10
IUPAC Name[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1
InChIInChI=1S/C29H23ClN2O6S/c1-19(33)38-24-13-11-23(12-14-24)32-28(34)17-27(29(32)35)31(18-22-8-4-5-9-26(22)30)39(36,37)25-15-10-20-6-2-3-7-21(20)16-25/h2-16,27H,17-18H2,1H3
InChIKeyZGELOTONWRWGEN-UHFFFAOYSA-N
XLogP4.94
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 23858946
N-[(2-chlorophenyl)methyl]-4-methoxy-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772798
[4-[3-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886802
[4-[3-[(2-chlorophenyl)methyl-(cyclohexanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23971070
N-[(2-chlorophenyl)methyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 23830752
[4-[3-[2,2-dimethoxyethyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23970745
N-[4-[3-[(2-chlorophenyl)methyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23998603
[4-[3-[(2-chlorophenyl)methyl-(3,4-dimethoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23832212
[4-[3-[benzenesulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 25038310
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 23743625
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 25046261
[4-[3-[(4-acetamidophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23886806

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate (CID 23801844) is [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CC(N(Cc3ccccc3Cl)S(=O)(=O)c3ccc4ccccc4c3)C2=O)cc1.
What is the InChIKey of [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is ZGELOTONWRWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O6S/c1-19(33)38-24-13-11-23(12-14-24)32-28(34)17-27(29(32)35)31(18-22-8-4-5-9-26(22)30)39(36,37)25-15-10-20-6-2-3-7-21(20)16-25/h2-16,27H,17-18H2,1H3.
What are the key properties of [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate?
[4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 563.03 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-chlorophenyl)methyl-naphthalen-2-ylsulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 23801844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).