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

C14H17ClFNO3S2 — CID 26633062

IUPAC(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](SCc1ccc(F)cc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17ClFNO3S2/c1-9(14(18)17-12-4-5-22(19,20)8-12)21-7-10-2-3-11(16)6-13(10)15/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyCYQKJIHQDWCUOF-BXKDBHETSA-N
MW365.88 g/mol
LogP2.40
Rot. Bonds5

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

(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 26633062) has the molecular formula C14H17ClFNO3S2 and a molecular weight of 365.88 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID26633062
Molecular FormulaC14H17ClFNO3S2
Molecular Weight365.88 g/mol
Exact Mass365.03
IUPAC Name(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@@H](SCc1ccc(F)cc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17ClFNO3S2/c1-9(14(18)17-12-4-5-22(19,20)8-12)21-7-10-2-3-11(16)6-13(10)15/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,17,18)/t9-,12-/m1/s1
InChIKeyCYQKJIHQDWCUOF-BXKDBHETSA-N
XLogP2.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096
(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-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-fluorophenyl)propanamide
CID 42942830
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
2-[2-(2-chloro-4-fluorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111827735
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 26633060
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 26633062) is (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@@H](SCc1ccc(F)cc1Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is CYQKJIHQDWCUOF-BXKDBHETSA-N. The full InChI is InChI=1S/C14H17ClFNO3S2/c1-9(14(18)17-12-4-5-22(19,20)8-12)21-7-10-2-3-11(16)6-13(10)15/h2-3,6,9,12H,4-5,7-8H2,1H3,(H,17,18)/t9-,12-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 365.88 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 26633062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).