N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide

C13H16ClNO4S — CID 100825628

IUPACN-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C13H16ClNO4S/c1-2-13(17)15(10-5-3-9(14)4-6-10)11-7-20(18,19)8-12(11)16/h3-6,11-12,16H,2,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyXWLDKEGHAAQLEE-NWDGAFQWSA-N
MW317.79 g/mol
LogP1.24
Rot. Bonds3

About N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide

N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 100825628) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
PubChem CID100825628
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC NameN-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C13H16ClNO4S/c1-2-13(17)15(10-5-3-9(14)4-6-10)11-7-20(18,19)8-12(11)16/h3-6,11-12,16H,2,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyXWLDKEGHAAQLEE-NWDGAFQWSA-N
XLogP1.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
CID 40505382
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 102566146
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
CID 102566699
N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropanehydrazide
CID 99976614
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylpropanehydrazide
CID 102566397
2-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-(3-methoxyphenyl)acetamide
CID 46398674
N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565875
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
CID 126846713
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide (CID 100825628) is N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide is CCC(=O)N(c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is XWLDKEGHAAQLEE-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-2-13(17)15(10-5-3-9(14)4-6-10)11-7-20(18,19)8-12(11)16/h3-6,11-12,16H,2,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide?
N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 317.79 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 100825628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).