3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide

C25H36ClN3O4S — CID 5125493

IUPAC3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1
InChIInChI=1S/C25H36ClN3O4S/c1-3-29(4-2)34(31,32)20-5-6-22(28-7-9-33-10-8-28)21(12-20)27-23(30)24-13-18-11-19(14-24)16-25(26,15-18)17-24/h5-6,12,18-19H,3-4,7-11,13-17H2,1-2H3,(H,27,30)
InChIKeySTTKOPYKBQNBNY-UHFFFAOYSA-N
MW510.10 g/mol
LogP4.07
Rot. Bonds7

About 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide

3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide (PubChem CID 5125493) has the molecular formula C25H36ClN3O4S and a molecular weight of 510.10 g/mol. Its IUPAC name is 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide
PubChem CID5125493
Molecular FormulaC25H36ClN3O4S
Molecular Weight510.10 g/mol
Exact Mass509.21
IUPAC Name3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1
InChIInChI=1S/C25H36ClN3O4S/c1-3-29(4-2)34(31,32)20-5-6-22(28-7-9-33-10-8-28)21(12-20)27-23(30)24-13-18-11-19(14-24)16-25(26,15-18)17-24/h5-6,12,18-19H,3-4,7-11,13-17H2,1-2H3,(H,27,30)
InChIKeySTTKOPYKBQNBNY-UHFFFAOYSA-N
XLogP4.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.10
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]propanamide
CID 3510468
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3,3-dimethylbutanamide
CID 3602856
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-(2-fluorophenyl)acetamide
CID 4619685
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]cyclopentanecarboxamide
CID 4811479
N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]-3-phenylpropanamide
CID 4967538
N-(3-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 4079458
N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-phenylpropanamide
CID 4881660
2-methyl-N-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylphenyl)pentanamide
CID 16302055
2-(3-bromo-1-adamantyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide
CID 3298278
2-(4-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]acetamide
CID 3984944
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-2-phenylacetamide
CID 15945406
2-(2-chlorophenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16304235

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide?
The IUPAC name of 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide (CID 5125493) is 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide is CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c1.
What is the InChIKey of 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide?
The InChIKey is STTKOPYKBQNBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O4S/c1-3-29(4-2)34(31,32)20-5-6-22(28-7-9-33-10-8-28)21(12-20)27-23(30)24-13-18-11-19(14-24)16-25(26,15-18)17-24/h5-6,12,18-19H,3-4,7-11,13-17H2,1-2H3,(H,27,30).
What are the key properties of 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide?
3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide has a molecular weight of 510.10 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 5125493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).