2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide

C32H36ClN3O5S2 — CID 126415804

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H36ClN3O5S2/c1-21-3-6-26(33)16-30(21)35-43(40,41)29-11-7-27(8-12-29)34-31(37)20-36(42(2,38)39)28-9-4-25(5-10-28)32-17-22-13-23(18-32)15-24(14-22)19-32/h3-12,16,22-24,35H,13-15,17-20H2,1-2H3,(H,34,37)
InChIKeyXDPLIGRJGLYVHF-UHFFFAOYSA-N
MW642.24 g/mol
LogP6.32
Rot. Bonds9

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 126415804) has the molecular formula C32H36ClN3O5S2 and a molecular weight of 642.24 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID126415804
Molecular FormulaC32H36ClN3O5S2
Molecular Weight642.24 g/mol
Exact Mass641.18
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H36ClN3O5S2/c1-21-3-6-26(33)16-30(21)35-43(40,41)29-11-7-27(8-12-29)34-31(37)20-36(42(2,38)39)28-9-4-25(5-10-28)32-17-22-13-23(18-32)15-24(14-22)19-32/h3-12,16,22-24,35H,13-15,17-20H2,1-2H3,(H,34,37)
InChIKeyXDPLIGRJGLYVHF-UHFFFAOYSA-N
XLogP6.32
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.24
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3438302
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43909360
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[4-(1-adamantyl)phenyl]-2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126032993
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126035524
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3428326
N-[4-(1-adamantyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 23875417
N-[4-(1-adamantyl)phenyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100704773
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
CID 2976519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide (CID 126415804) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is XDPLIGRJGLYVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5S2/c1-21-3-6-26(33)16-30(21)35-43(40,41)29-11-7-27(8-12-29)34-31(37)20-36(42(2,38)39)28-9-4-25(5-10-28)32-17-22-13-23(18-32)15-24(14-22)19-32/h3-12,16,22-24,35H,13-15,17-20H2,1-2H3,(H,34,37).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 642.24 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126415804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).