(2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C13H15ClFNO3S2 — CID 8859174

IUPAC(2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO3S2/c1-8(20-10-2-3-12(15)11(14)6-10)13(17)16-9-4-5-21(18,19)7-9/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17)/t8-,9+/m0/s1
InChIKeyYDLCZQPBLHDLQT-DTWKUNHWSA-N
MW351.85 g/mol
LogP2.26
Rot. Bonds4

About (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 8859174) has the molecular formula C13H15ClFNO3S2 and a molecular weight of 351.85 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID8859174
Molecular FormulaC13H15ClFNO3S2
Molecular Weight351.85 g/mol
Exact Mass351.02
IUPAC Name(2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO3S2/c1-8(20-10-2-3-12(15)11(14)6-10)13(17)16-9-4-5-21(18,19)7-9/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17)/t8-,9+/m0/s1
InChIKeyYDLCZQPBLHDLQT-DTWKUNHWSA-N
XLogP2.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide with MolForge

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Related Compounds

N-{2-[(4-chlorophenyl)sulfonyl]ethyl}-2-(phenylsulfonyl)propanamide
CID 2765489
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
3-(4-chlorophenyl)sulfonyl-N-cyclopentylpropanamide
CID 2078300
2-(2,5-dichlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4409720
2-(3-chloro-4-fluorophenyl)sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 45798958
2-(benzenesulfonyl)-N-[2-(2-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 155540685
2-(benzenesulfonyl)-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 155542507
3-[[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]propanamide
CID 171355568
2-[(4-chlorophenyl)sulfanyl]-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-methylacetamide
CID 5201080
3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
CID 156601518
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
CID 4788862
N-butyl-3-(4-chlorophenyl)sulfonylpropanamide
CID 8892100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 8859174) is (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Sc1ccc(F)c(Cl)c1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is YDLCZQPBLHDLQT-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H15ClFNO3S2/c1-8(20-10-2-3-12(15)11(14)6-10)13(17)16-9-4-5-21(18,19)7-9/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,17)/t8-,9+/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 351.85 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 8859174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).