2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C24H34N2O4S — CID 27136302

IUPAC2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H34N2O4S/c1-31(28,29)26(16-23(27)25-15-22-3-2-8-30-22)21-6-4-20(5-7-21)24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,22H,2-3,8-16H2,1H3,(H,25,27)/t17?,18?,19?,22-,24?/m1/s1
InChIKeyLWSRVLROUXGGFQ-SOSWSAFESA-N
MW446.61 g/mol
LogP3.22
Rot. Bonds7

About 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 27136302) has the molecular formula C24H34N2O4S and a molecular weight of 446.61 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID27136302
Molecular FormulaC24H34N2O4S
Molecular Weight446.61 g/mol
Exact Mass446.22
IUPAC Name2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H34N2O4S/c1-31(28,29)26(16-23(27)25-15-22-3-2-8-30-22)21-6-4-20(5-7-21)24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,22H,2-3,8-16H2,1H3,(H,25,27)/t17?,18?,19?,22-,24?/m1/s1
InChIKeyLWSRVLROUXGGFQ-SOSWSAFESA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 976928
2-(4-bromo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3252615
2-(4-ethyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2929871
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7443283
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-prop-2-enylacetamide
CID 3546323
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7367014
2-(3-chloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144142
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-(2-tert-butylsulfanylethyl)acetamide
CID 2976607
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1143002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 27136302) is 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is LWSRVLROUXGGFQ-SOSWSAFESA-N. The full InChI is InChI=1S/C24H34N2O4S/c1-31(28,29)26(16-23(27)25-15-22-3-2-8-30-22)21-6-4-20(5-7-21)24-12-17-9-18(13-24)11-19(10-17)14-24/h4-7,17-19,22H,2-3,8-16H2,1H3,(H,25,27)/t17?,18?,19?,22-,24?/m1/s1.
What are the key properties of 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 446.61 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 27136302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).