N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide

C15H18F3NO3S2 — CID 17412729

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
SMILESCC(SCc1ccc(C(F)(F)F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3NO3S2/c1-10(14(20)19-13-6-7-24(21,22)9-13)23-8-11-2-4-12(5-3-11)15(16,17)18/h2-5,10,13H,6-9H2,1H3,(H,19,20)
InChIKeyGQIQJBWZGUPZKV-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.63
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide

N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide (PubChem CID 17412729) has the molecular formula C15H18F3NO3S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
PubChem CID17412729
Molecular FormulaC15H18F3NO3S2
Molecular Weight381.44 g/mol
Exact Mass381.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
SMILESCC(SCc1ccc(C(F)(F)F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F3NO3S2/c1-10(14(20)19-13-6-7-24(21,22)9-13)23-8-11-2-4-12(5-3-11)15(16,17)18/h2-5,10,13H,6-9H2,1H3,(H,19,20)
InChIKeyGQIQJBWZGUPZKV-UHFFFAOYSA-N
XLogP2.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.63
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
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 26633062
(2S)-N-cyclopropyl-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 95579053
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935228
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462505
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462506
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113175285
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide (CID 17412729) is N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide is CC(SCc1ccc(C(F)(F)F)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide?
The InChIKey is GQIQJBWZGUPZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S2/c1-10(14(20)19-13-6-7-24(21,22)9-13)23-8-11-2-4-12(5-3-11)15(16,17)18/h2-5,10,13H,6-9H2,1H3,(H,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide has a molecular weight of 381.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide is sourced from PubChem (CID 17412729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).