2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

C30H40N2O3S — CID 133217888

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c(C(C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C30H40N2O3S/c1-19-10-21(3)28(11-20(19)2)22(4)31-29(33)18-32(36(5,34)35)27-8-6-26(7-9-27)30-15-23-12-24(16-30)14-25(13-23)17-30/h6-11,22-25H,12-18H2,1-5H3,(H,31,33)
InChIKeyKPJWGQLXCRAXDT-UHFFFAOYSA-N
MW508.73 g/mol
LogP5.72
Rot. Bonds7

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 133217888) has the molecular formula C30H40N2O3S and a molecular weight of 508.73 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID133217888
Molecular FormulaC30H40N2O3S
Molecular Weight508.73 g/mol
Exact Mass508.28
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCc1cc(C)c(C(C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C30H40N2O3S/c1-19-10-21(3)28(11-20(19)2)22(4)31-29(33)18-32(36(5,34)35)27-8-6-26(7-9-27)30-15-23-12-24(16-30)14-25(13-23)17-30/h6-11,22-25H,12-18H2,1-5H3,(H,31,33)
InChIKeyKPJWGQLXCRAXDT-UHFFFAOYSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.73
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217892
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125084919
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-phenylpropyl)acetamide
CID 133189369
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
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-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220259
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 2974731
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-ethoxyphenyl)acetamide
CID 2962803
2-[methyl(methylsulfonyl)amino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30464802
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2976607

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 133217888) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is Cc1cc(C)c(C(C)NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is KPJWGQLXCRAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3S/c1-19-10-21(3)28(11-20(19)2)22(4)31-29(33)18-32(36(5,34)35)27-8-6-26(7-9-27)30-15-23-12-24(16-30)14-25(13-23)17-30/h6-11,22-25H,12-18H2,1-5H3,(H,31,33).
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 508.73 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 133217888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).