N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide

C25H35ClN2O3S — CID 42891071

IUPACN-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
SMILESCCN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H35ClN2O3S/c1-2-27(23-7-8-32(30,31)17-23)16-24(29)28(15-18-3-5-22(26)6-4-18)25-12-19-9-20(13-25)11-21(10-19)14-25/h3-6,19-21,23H,2,7-17H2,1H3
InChIKeyWYWFMEMYSMBJIE-UHFFFAOYSA-N
MW479.09 g/mol
LogP4.15
Rot. Bonds7

About N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide

N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide (PubChem CID 42891071) has the molecular formula C25H35ClN2O3S and a molecular weight of 479.09 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
PubChem CID42891071
Molecular FormulaC25H35ClN2O3S
Molecular Weight479.09 g/mol
Exact Mass478.21
IUPAC NameN-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
SMILESCCN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H35ClN2O3S/c1-2-27(23-7-8-32(30,31)17-23)16-24(29)28(15-18-3-5-22(26)6-4-18)25-12-19-9-20(13-25)11-21(10-19)14-25/h3-6,19-21,23H,2,7-17H2,1H3
InChIKeyWYWFMEMYSMBJIE-UHFFFAOYSA-N
XLogP4.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.09
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109002924
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
N-benzyl-2-[(4-chlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8540241
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8540396
(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 39834870
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 82040848
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
N-[(4-chlorophenyl)methyl]-3-(2,2-dichloroethenyl)-N-(1,1-dioxothiolan-3-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 3470824

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
The IUPAC name of N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide (CID 42891071) is N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide.
What is the SMILES notation for N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
The canonical SMILES for N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide is CCN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
The InChIKey is WYWFMEMYSMBJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3S/c1-2-27(23-7-8-32(30,31)17-23)16-24(29)28(15-18-3-5-22(26)6-4-18)25-12-19-9-20(13-25)11-21(10-19)14-25/h3-6,19-21,23H,2,7-17H2,1H3.
What are the key properties of N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide?
N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide has a molecular weight of 479.09 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide is sourced from PubChem (CID 42891071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).