N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide

C18H17ClF3NO4S — CID 90698431

IUPACN-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(CC(C)NC(=O)C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H17ClF3NO4S/c1-11(23-17(24)18(20,21)22)9-12-3-6-14(7-4-12)28(25,26)16-8-5-13(27-2)10-15(16)19/h3-8,10-11H,9H2,1-2H3,(H,23,24)
InChIKeyCHNXKKZWOZYJHN-UHFFFAOYSA-N
MW435.85 g/mol
LogP3.79
Rot. Bonds6

About N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide

N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 90698431) has the molecular formula C18H17ClF3NO4S and a molecular weight of 435.85 g/mol. Its IUPAC name is N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID90698431
Molecular FormulaC18H17ClF3NO4S
Molecular Weight435.85 g/mol
Exact Mass435.05
IUPAC NameN-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(S(=O)(=O)c2ccc(CC(C)NC(=O)C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C18H17ClF3NO4S/c1-11(23-17(24)18(20,21)22)9-12-3-6-14(7-4-12)28(25,26)16-8-5-13(27-2)10-15(16)19/h3-8,10-11H,9H2,1-2H3,(H,23,24)
InChIKeyCHNXKKZWOZYJHN-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide (CID 90698431) is N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide is COc1ccc(S(=O)(=O)c2ccc(CC(C)NC(=O)C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CHNXKKZWOZYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO4S/c1-11(23-17(24)18(20,21)22)9-12-3-6-14(7-4-12)28(25,26)16-8-5-13(27-2)10-15(16)19/h3-8,10-11H,9H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 435.85 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chloro-4-methoxyphenyl)sulfonylphenyl]propan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90698431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).