N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide

C14H18ClNO3S — CID 115338863

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NC2CS(=O)(=O)CC2Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-10-2-4-11(5-3-10)6-7-14(17)16-13-9-20(18,19)8-12(13)15/h2-5,12-13H,6-9H2,1H3,(H,16,17)
InChIKeyKRXHCHJRWVUTJH-UHFFFAOYSA-N
MW315.82 g/mol
LogP1.45
Rot. Bonds4

About N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide (PubChem CID 115338863) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
PubChem CID115338863
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NC2CS(=O)(=O)CC2Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c1-10-2-4-11(5-3-10)6-7-14(17)16-13-9-20(18,19)8-12(13)15/h2-5,12-13H,6-9H2,1H3,(H,16,17)
InChIKeyKRXHCHJRWVUTJH-UHFFFAOYSA-N
XLogP1.45
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
N-(2-chlorocyclohexyl)-3-(4-methylphenyl)propanamide
CID 114301183
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 8786852
[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
CID 11929346
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328
2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 11929333
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11934454
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 11925936

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide (CID 115338863) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)NC2CS(=O)(=O)CC2Cl)cc1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide?
The InChIKey is KRXHCHJRWVUTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10-2-4-11(5-3-10)6-7-14(17)16-13-9-20(18,19)8-12(13)15/h2-5,12-13H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide has a molecular weight of 315.82 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 115338863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).