N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide

C17H23NO5S — CID 52517818

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
SMILESCCCOc1ccc(C(=O)CCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23NO5S/c1-2-10-23-15-5-3-13(4-6-15)16(19)7-8-17(20)18-14-9-11-24(21,22)12-14/h3-6,14H,2,7-12H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyDANSKXHDQRZAMM-CQSZACIVSA-N
MW353.44 g/mol
LogP1.74
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide (PubChem CID 52517818) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
PubChem CID52517818
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
SMILESCCCOc1ccc(C(=O)CCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23NO5S/c1-2-10-23-15-5-3-13(4-6-15)16(19)7-8-17(20)18-14-9-11-24(21,22)12-14/h3-6,14H,2,7-12H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyDANSKXHDQRZAMM-CQSZACIVSA-N
XLogP1.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227113
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962113
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 49074485
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
4-oxo-4-(4-pentoxyphenyl)-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119453244
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 29326253
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide (CID 52517818) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide is CCCOc1ccc(C(=O)CCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide?
The InChIKey is DANSKXHDQRZAMM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-2-10-23-15-5-3-13(4-6-15)16(19)7-8-17(20)18-14-9-11-24(21,22)12-14/h3-6,14H,2,7-12H2,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide has a molecular weight of 353.44 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide is sourced from PubChem (CID 52517818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).