N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide

C17H25NO3S — CID 126829423

IUPACN-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
SMILESCC(C)c1ccc(C(C)CC(=O)NCC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO3S/c1-12(2)15-4-6-16(7-5-15)13(3)8-17(19)18-9-14-10-22(20,21)11-14/h4-7,12-14H,8-11H2,1-3H3,(H,18,19)
InChIKeyCPUXMNRGKBGMFC-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.46
Rot. Bonds6

About N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide

N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide (PubChem CID 126829423) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound NameN-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
PubChem CID126829423
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
SMILESCC(C)c1ccc(C(C)CC(=O)NCC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO3S/c1-12(2)15-4-6-16(7-5-15)13(3)8-17(19)18-9-14-10-22(20,21)11-14/h4-7,12-14H,8-11H2,1-3H3,(H,18,19)
InChIKeyCPUXMNRGKBGMFC-UHFFFAOYSA-N
XLogP2.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide;hydrochloride
CID 120944779
3-(4-aminophenyl)-N-[(2-methylcyclopropyl)methyl]butanamide
CID 113463843
N-[2-(ethylamino)ethyl]-3-(4-propan-2-ylphenyl)butanamide
CID 119505694
N-[(4-hydroxyoxan-4-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide
CID 111486235
3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 106026170
3-(4-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]butanamide
CID 111464091
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one
CID 119645141
3-(4-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]butanamide
CID 104502586

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide (CID 126829423) is N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide is CC(C)c1ccc(C(C)CC(=O)NCC2CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide?
The InChIKey is CPUXMNRGKBGMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12(2)15-4-6-16(7-5-15)13(3)8-17(19)18-9-14-10-22(20,21)11-14/h4-7,12-14H,8-11H2,1-3H3,(H,18,19).
What are the key properties of N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide?
N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide has a molecular weight of 323.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothietan-3-yl)methyl]-3-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 126829423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).