ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C25H27BrN2O6S — CID 23743528

IUPACethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C3CCCCC3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C25H27BrN2O6S/c1-2-34-25(31)17-8-12-19(13-9-17)27-23(29)16-22(24(27)30)28(20-6-4-3-5-7-20)35(32,33)21-14-10-18(26)11-15-21/h8-15,20,22H,2-7,16H2,1H3
InChIKeyVUUNBNKPVNFILU-UHFFFAOYSA-N
MW563.47 g/mol
LogP4.28
Rot. Bonds7

About ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23743528) has the molecular formula C25H27BrN2O6S and a molecular weight of 563.47 g/mol. Its IUPAC name is ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23743528
Molecular FormulaC25H27BrN2O6S
Molecular Weight563.47 g/mol
Exact Mass562.08
IUPAC Nameethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(C3CCCCC3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C25H27BrN2O6S/c1-2-34-25(31)17-8-12-19(13-9-17)27-23(29)16-22(24(27)30)28(20-6-4-3-5-7-20)35(32,33)21-14-10-18(26)11-15-21/h8-15,20,22H,2-7,16H2,1H3
InChIKeyVUUNBNKPVNFILU-UHFFFAOYSA-N
XLogP4.28
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720
4-bromo-N-cyclopropyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23914944
methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23772649
N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830750
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23914964
ethyl 4-[3-[cycloheptyl-(3-methylbenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860843
N-cyclopropyl-4-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970823
ethyl 4-[3-[cyclopentyl-(2-phenylacetyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23943046
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cycloheptyl-4-methylbenzamide
CID 23944596
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclohexyl-4-methylbenzamide
CID 23832421
4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886862
N-[4-[3-[cyclopentyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23970773

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23743528) is ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(C3CCCCC3)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is VUUNBNKPVNFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O6S/c1-2-34-25(31)17-8-12-19(13-9-17)27-23(29)16-22(24(27)30)28(20-6-4-3-5-7-20)35(32,33)21-14-10-18(26)11-15-21/h8-15,20,22H,2-7,16H2,1H3.
What are the key properties of ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 563.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23743528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).