2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide

C27H35N3O5S2 — CID 2974731

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
SMILESCN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C27H35N3O5S2/c1-29(36(2,32)33)25-6-4-5-23(14-25)28-26(31)18-30(37(3,34)35)24-9-7-22(8-10-24)27-15-19-11-20(16-27)13-21(12-19)17-27/h4-10,14,19-21H,11-13,15-18H2,1-3H3,(H,28,31)
InChIKeyJNRNSBINLGNSBE-UHFFFAOYSA-N
MW545.73 g/mol
LogP3.95
Rot. Bonds8

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide (PubChem CID 2974731) has the molecular formula C27H35N3O5S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
PubChem CID2974731
Molecular FormulaC27H35N3O5S2
Molecular Weight545.73 g/mol
Exact Mass545.20
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
SMILESCN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C27H35N3O5S2/c1-29(36(2,32)33)25-6-4-5-23(14-25)28-26(31)18-30(37(3,34)35)24-9-7-22(8-10-24)27-15-19-11-20(16-27)13-21(12-19)17-27/h4-10,14,19-21H,11-13,15-18H2,1-3H3,(H,28,31)
InChIKeyJNRNSBINLGNSBE-UHFFFAOYSA-N
XLogP3.95
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 1314108
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2,6-difluorophenyl)acetamide
CID 2976519
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
2-(2,6-dimethyl-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2111546
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 3438302
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552733
N-[4-(1-adamantyl)phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 51113796
N-[4-(1-adamantyl)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 23875417
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 4841035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide (CID 2974731) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide is CN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The InChIKey is JNRNSBINLGNSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S2/c1-29(36(2,32)33)25-6-4-5-23(14-25)28-26(31)18-30(37(3,34)35)24-9-7-22(8-10-24)27-15-19-11-20(16-27)13-21(12-19)17-27/h4-10,14,19-21H,11-13,15-18H2,1-3H3,(H,28,31).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide has a molecular weight of 545.73 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide is sourced from PubChem (CID 2974731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).