N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide

C13H14ClNO3S — CID 40505382

IUPACN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO3S/c1-2-13(16)15(11-5-3-10(14)4-6-11)12-7-8-19(17,18)9-12/h3-8,12H,2,9H2,1H3/t12-/m0/s1
InChIKeyXPRRAFQAZOKUER-LBPRGKRZSA-N
MW299.78 g/mol
LogP2.39
Rot. Bonds3

About N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide

N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide (PubChem CID 40505382) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
PubChem CID40505382
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC NameN-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO3S/c1-2-13(16)15(11-5-3-10(14)4-6-11)12-7-8-19(17,18)9-12/h3-8,12H,2,9H2,1H3/t12-/m0/s1
InChIKeyXPRRAFQAZOKUER-LBPRGKRZSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-chlorophenyl)methanesulfonamide
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N-(4-chlorophenyl)-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetamide
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3-(4-Chlorophenyl)-1,3-thiazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide (CID 40505382) is N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide is CCC(=O)N(c1ccc(Cl)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?
The InChIKey is XPRRAFQAZOKUER-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-2-13(16)15(11-5-3-10(14)4-6-11)12-7-8-19(17,18)9-12/h3-8,12H,2,9H2,1H3/t12-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide?
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide has a molecular weight of 299.78 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]propanamide is sourced from PubChem (CID 40505382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).