4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide

C21H18Cl2F3NO2S2 — CID 89444270

IUPAC4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C(=O)CC(S)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H18Cl2F3NO2S2/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-10-16)18(28)8-20(30,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16,30H,8-10H2,1H3,(H,27,29)
InChIKeyXRDPGFYPQREZGX-UHFFFAOYSA-N
MW508.41 g/mol
LogP6.11
Rot. Bonds6

About 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 89444270) has the molecular formula C21H18Cl2F3NO2S2 and a molecular weight of 508.41 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID89444270
Molecular FormulaC21H18Cl2F3NO2S2
Molecular Weight508.41 g/mol
Exact Mass507.01
IUPAC Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C(=O)CC(S)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1
InChIInChI=1S/C21H18Cl2F3NO2S2/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-10-16)18(28)8-20(30,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16,30H,8-10H2,1H3,(H,27,29)
InChIKeyXRDPGFYPQREZGX-UHFFFAOYSA-N
XLogP6.11
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide (CID 89444270) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C(=O)CC(S)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is XRDPGFYPQREZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3NO2S2/c1-11-4-12(2-3-17(11)19(29)27-16-9-31-10-16)18(28)8-20(30,21(24,25)26)13-5-14(22)7-15(23)6-13/h2-7,16,30H,8-10H2,1H3,(H,27,29).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 508.41 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 89444270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).