methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H31N3O7S — CID 23772649

IUPACmethyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C3CCCCCC3)S(=O)(=O)c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C27H31N3O7S/c1-18(31)28-20-11-15-23(16-12-20)38(35,36)30(22-7-5-3-4-6-8-22)24-17-25(32)29(26(24)33)21-13-9-19(10-14-21)27(34)37-2/h9-16,22,24H,3-8,17H2,1-2H3,(H,28,31)
InChIKeyHKVUYMVGGWEXRN-UHFFFAOYSA-N
MW541.63 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23772649) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23772649
Molecular FormulaC27H31N3O7S
Molecular Weight541.63 g/mol
Exact Mass541.19
IUPAC Namemethyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N(C3CCCCCC3)S(=O)(=O)c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C27H31N3O7S/c1-18(31)28-20-11-15-23(16-12-20)38(35,36)30(22-7-5-3-4-6-8-22)24-17-25(32)29(26(24)33)21-13-9-19(10-14-21)27(34)37-2/h9-16,22,24H,3-8,17H2,1-2H3,(H,28,31)
InChIKeyHKVUYMVGGWEXRN-UHFFFAOYSA-N
XLogP3.48
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[cyclopentyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23970773
N-[4-[3-[benzenesulfonyl(cyclopentyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743588
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743528
methyl 4-[3-[cyclopentyl-(2,5-dichlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886758
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23914964
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720
N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830750
methyl 4-[3-[tert-butyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743521
N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23942728
N-cyclopropyl-4-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970823
methyl 4-[3-[tert-butyl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23858978
N-[4-[3-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23914922

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23772649) is methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N(C3CCCCCC3)S(=O)(=O)c3ccc(NC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is HKVUYMVGGWEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-18(31)28-20-11-15-23(16-12-20)38(35,36)30(22-7-5-3-4-6-8-22)24-17-25(32)29(26(24)33)21-13-9-19(10-14-21)27(34)37-2/h9-16,22,24H,3-8,17H2,1-2H3,(H,28,31).
What are the key properties of methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 541.63 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23772649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).