2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide

C31H33Cl2N3O5S2 — CID 3438302

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H33Cl2N3O5S2/c1-42(38,39)36(25-9-5-23(6-10-25)31-16-20-13-21(17-31)15-22(14-20)18-31)19-29(37)34-24-7-11-26(12-8-24)43(40,41)35-28-4-2-3-27(32)30(28)33/h2-12,20-22,35H,13-19H2,1H3,(H,34,37)
InChIKeyKRYRFESADITONF-UHFFFAOYSA-N
MW662.66 g/mol
LogP6.67
Rot. Bonds9

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide (PubChem CID 3438302) has the molecular formula C31H33Cl2N3O5S2 and a molecular weight of 662.66 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
PubChem CID3438302
Molecular FormulaC31H33Cl2N3O5S2
Molecular Weight662.66 g/mol
Exact Mass661.12
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C31H33Cl2N3O5S2/c1-42(38,39)36(25-9-5-23(6-10-25)31-16-20-13-21(17-31)15-22(14-20)18-31)19-29(37)34-24-7-11-26(12-8-24)43(40,41)35-28-4-2-3-27(32)30(28)33/h2-12,20-22,35H,13-19H2,1H3,(H,34,37)
InChIKeyKRYRFESADITONF-UHFFFAOYSA-N
XLogP6.67
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.66
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126415804
2-(4-bromo-N-methylsulfonylanilino)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882280
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 126415494
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43909360
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetamide
CID 18891039
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
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3655318

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide (CID 3438302) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is KRYRFESADITONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O5S2/c1-42(38,39)36(25-9-5-23(6-10-25)31-16-20-13-21(17-31)15-22(14-20)18-31)19-29(37)34-24-7-11-26(12-8-24)43(40,41)35-28-4-2-3-27(32)30(28)33/h2-12,20-22,35H,13-19H2,1H3,(H,34,37).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 662.66 g/mol, XLogP of 6.67, 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-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 3438302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).