ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

C29H34N4O7S — CID 46253378

IUPACethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)cc3C2=O)CC1
InChIInChI=1S/C29H34N4O7S/c1-2-40-29(37)31-17-13-22(14-18-31)33-27(35)24-12-7-20(19-25(24)28(33)36)26(34)30-21-8-10-23(11-9-21)41(38,39)32-15-5-3-4-6-16-32/h7-12,19,22H,2-6,13-18H2,1H3,(H,30,34)
InChIKeyBORDCMXORZPMES-UHFFFAOYSA-N
MW582.68 g/mol
LogP3.72
Rot. Bonds6

About ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 46253378) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID46253378
Molecular FormulaC29H34N4O7S
Molecular Weight582.68 g/mol
Exact Mass582.21
IUPAC Nameethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)cc3C2=O)CC1
InChIInChI=1S/C29H34N4O7S/c1-2-40-29(37)31-17-13-22(14-18-31)33-27(35)24-12-7-20(19-25(24)28(33)36)26(34)30-21-8-10-23(11-9-21)41(38,39)32-15-5-3-4-6-16-32/h7-12,19,22H,2-6,13-18H2,1H3,(H,30,34)
InChIKeyBORDCMXORZPMES-UHFFFAOYSA-N
XLogP3.72
TPSA133.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46253351
2-butyl-1,3-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 26252592
ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253372
ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 24761439
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-[4-(2-amino-2-oxoethyl)phenyl]-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 39280369
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-(propanoylamino)benzamide
CID 3307989
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1077830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 46253378) is ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is BORDCMXORZPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-2-40-29(37)31-17-13-22(14-18-31)33-27(35)24-12-7-20(19-25(24)28(33)36)26(34)30-21-8-10-23(11-9-21)41(38,39)32-15-5-3-4-6-16-32/h7-12,19,22H,2-6,13-18H2,1H3,(H,30,34).
What are the key properties of ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46253378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).