N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide

C18H18ClF3N2O3S2 — CID 67991880

IUPACN-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCSc1cccc(Cl)c1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-8-9-28-14-5-3-4-13(19)10-14)29(26,27)15-7-6-12(11-24-15)18(20,21)22/h3-7,10-11H,8-9H2,1-2H3,(H,23,25)
InChIKeyZCYUGYRZALNNEV-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.21
Rot. Bonds7

About N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide

N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (PubChem CID 67991880) has the molecular formula C18H18ClF3N2O3S2 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
PubChem CID67991880
Molecular FormulaC18H18ClF3N2O3S2
Molecular Weight466.93 g/mol
Exact Mass466.04
IUPAC NameN-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCSc1cccc(Cl)c1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-8-9-28-14-5-3-4-13(19)10-14)29(26,27)15-7-6-12(11-24-15)18(20,21)22/h3-7,10-11H,8-9H2,1-2H3,(H,23,25)
InChIKeyZCYUGYRZALNNEV-UHFFFAOYSA-N
XLogP4.21
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The IUPAC name of N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (CID 67991880) is N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is CC(C)(C(=O)NCCSc1cccc(Cl)c1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The InChIKey is ZCYUGYRZALNNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3S2/c1-17(2,16(25)23-8-9-28-14-5-3-4-13(19)10-14)29(26,27)15-7-6-12(11-24-15)18(20,21)22/h3-7,10-11H,8-9H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide has a molecular weight of 466.93 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)sulfanylethyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is sourced from PubChem (CID 67991880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).