N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide

C30H34N4O6S — CID 25049308

IUPACN-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
SMILESNC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C30H34N4O6S/c31-27(36)22-3-5-23(6-4-22)34-26(35)14-25(28(34)37)33(10-9-18-1-7-24(8-2-18)41(32,39)40)29(38)30-15-19-11-20(16-30)13-21(12-19)17-30/h1-8,19-21,25H,9-17H2,(H2,31,36)(H2,32,39,40)
InChIKeyJPZJNDJFJSYTNU-UHFFFAOYSA-N
MW578.69 g/mol
LogP2.35
Rot. Bonds8

About N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide

N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide (PubChem CID 25049308) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
PubChem CID25049308
Molecular FormulaC30H34N4O6S
Molecular Weight578.69 g/mol
Exact Mass578.22
IUPAC NameN-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
SMILESNC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C30H34N4O6S/c31-27(36)22-3-5-23(6-4-22)34-26(35)14-25(28(34)37)33(10-9-18-1-7-24(8-2-18)41(32,39)40)29(38)30-15-19-11-20(16-30)13-21(12-19)17-30/h1-8,19-21,25H,9-17H2,(H2,31,36)(H2,32,39,40)
InChIKeyJPZJNDJFJSYTNU-UHFFFAOYSA-N
XLogP2.35
TPSA160.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048835
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide
CID 23888664
N-cycloheptyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]adamantane-1-carboxamide
CID 25042291
ethyl 4-[3-[cyclopropanecarbonyl-[2-(4-sulfamoylphenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 25043609
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25038512
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25037176
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25045327
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25043929
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-fluoro-N-(2-phenylethyl)benzamide
CID 25043381
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048847
(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 27915967
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 25046275

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide (CID 25049308) is N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide is NC(=O)c1ccc(N2C(=O)CC(N(CCc3ccc(S(N)(=O)=O)cc3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1.
What is the InChIKey of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is JPZJNDJFJSYTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6S/c31-27(36)22-3-5-23(6-4-22)34-26(35)14-25(28(34)37)33(10-9-18-1-7-24(8-2-18)41(32,39)40)29(38)30-15-19-11-20(16-30)13-21(12-19)17-30/h1-8,19-21,25H,9-17H2,(H2,31,36)(H2,32,39,40).
What are the key properties of N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide?
N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 578.69 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 25049308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).