2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide

C13H16ClNO3S2 — CID 51073679

IUPAC2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyDUTZLLYBDUIUGR-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.12
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide

2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 51073679) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID51073679
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Sc1ccc(Cl)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyDUTZLLYBDUIUGR-UHFFFAOYSA-N
XLogP2.12
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 8941682
(2R)-2-(4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 883001
2-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8975098
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8975081
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 17406425
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7816533
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclopropylamino)-2-oxoethyl]propanamide
CID 18163880
(2R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenyl)sulfanylpropanamide
CID 98209551

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide (CID 51073679) is 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Sc1ccc(Cl)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is DUTZLLYBDUIUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide?
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 333.86 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 51073679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).