N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide

C18H27NO4S — CID 40625096

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
SMILESCCOc1ccc(CN(C(=O)CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H27NO4S/c1-4-23-17-7-5-15(6-8-17)12-19(18(20)11-14(2)3)16-9-10-24(21,22)13-16/h5-8,14,16H,4,9-13H2,1-3H3/t16-/m0/s1
InChIKeyVXFRHGMYMWJIEC-INIZCTEOSA-N
MW353.48 g/mol
LogP2.65
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide (PubChem CID 40625096) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
PubChem CID40625096
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
SMILESCCOc1ccc(CN(C(=O)CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H27NO4S/c1-4-23-17-7-5-15(6-8-17)12-19(18(20)11-14(2)3)16-9-10-24(21,22)13-16/h5-8,14,16H,4,9-13H2,1-3H3/t16-/m0/s1
InChIKeyVXFRHGMYMWJIEC-INIZCTEOSA-N
XLogP2.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 3360229
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide (CID 40625096) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide is CCOc1ccc(CN(C(=O)CC(C)C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide?
The InChIKey is VXFRHGMYMWJIEC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-4-23-17-7-5-15(6-8-17)12-19(18(20)11-14(2)3)16-9-10-24(21,22)13-16/h5-8,14,16H,4,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide has a molecular weight of 353.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 40625096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).