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

C14H18ClNO4S — CID 78910672

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CS(=O)(=O)CC2Cl)cc1
InChIInChI=1S/C14H18ClNO4S/c1-20-11-5-2-10(3-6-11)4-7-14(17)16-13-9-21(18,19)8-12(13)15/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,16,17)
InChIKeyMXBWZZJQJGJHDG-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.15
Rot. Bonds5

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

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 78910672) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID78910672
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC2CS(=O)(=O)CC2Cl)cc1
InChIInChI=1S/C14H18ClNO4S/c1-20-11-5-2-10(3-6-11)4-7-14(17)16-13-9-21(18,19)8-12(13)15/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,16,17)
InChIKeyMXBWZZJQJGJHDG-UHFFFAOYSA-N
XLogP1.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
3-hydroxy-N-[(3S,4R)-4-[3-(4-methoxyphenyl)propanoylamino]-1,1-dioxothiolan-3-yl]cyclobutane-1-carboxamide
CID 138807843
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
N-(4-chlorocyclohexyl)-3-(4-methoxyphenyl)propanamide
CID 114297242
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587403
N-(2-aminocycloheptyl)-3-(4-methoxyphenyl)propanamide
CID 63257730
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
N-(1-ethylpiperidin-4-yl)-3-(4-methoxyphenyl)propanamide
CID 17250230
N-(2-carbamothioylcyclopentyl)-3-(4-methoxyphenyl)propanamide
CID 62956927
3-(4-methoxyphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388852

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide (CID 78910672) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NC2CS(=O)(=O)CC2Cl)cc1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is MXBWZZJQJGJHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-11-5-2-10(3-6-11)4-7-14(17)16-13-9-21(18,19)8-12(13)15/h2-3,5-6,12-13H,4,7-9H2,1H3,(H,16,17).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 331.82 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 78910672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).