2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone

C18H11ClF3N3OS — CID 163769693

IUPAC2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone
SMILESO=C(Cc1ccnc(Cl)n1)c1ccc(F)c(NSc2c(F)cccc2F)c1
InChIInChI=1S/C18H11ClF3N3OS/c19-18-23-7-6-11(24-18)9-16(26)10-4-5-12(20)15(8-10)25-27-17-13(21)2-1-3-14(17)22/h1-8,25H,9H2
InChIKeyMFIWNEXENXUERT-UHFFFAOYSA-N
MW409.82 g/mol
LogP5.09
Rot. Bonds6

About 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone

2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone (PubChem CID 163769693) has the molecular formula C18H11ClF3N3OS and a molecular weight of 409.82 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone
PubChem CID163769693
Molecular FormulaC18H11ClF3N3OS
Molecular Weight409.82 g/mol
Exact Mass409.03
IUPAC Name2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone
SMILESO=C(Cc1ccnc(Cl)n1)c1ccc(F)c(NSc2c(F)cccc2F)c1
InChIInChI=1S/C18H11ClF3N3OS/c19-18-23-7-6-11(24-18)9-16(26)10-4-5-12(20)15(8-10)25-27-17-13(21)2-1-3-14(17)22/h1-8,25H,9H2
InChIKeyMFIWNEXENXUERT-UHFFFAOYSA-N
XLogP5.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87576088
1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
1-[3-(2-aminopropan-2-yl)phenyl]-2-(2-chloropyrimidin-4-yl)ethanone
CID 89199121
N-[3-[2-(2-chloropyrimidin-4-yl)acetyl]phenyl]-2,6-bis(fluoromethyl)benzamide
CID 123263006
[3-[2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87589525
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
1-(3,4-difluorophenyl)-2-pyridazin-3-ylethanone
CID 116832929
1-(3-chloro-4-fluorophenyl)-2-(2,3-difluorophenyl)ethanone
CID 63093654
2-(2,6-difluorophenyl)-1-quinoxalin-6-ylethanone
CID 114931324
1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
CID 68836656
(2-chloropyrimidin-4-yl)methylcarbamic acid
CID 118959185
2-(2-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethanone
CID 112653250

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone?
The IUPAC name of 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone (CID 163769693) is 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone.
What is the SMILES notation for 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone?
The canonical SMILES for 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone is O=C(Cc1ccnc(Cl)n1)c1ccc(F)c(NSc2c(F)cccc2F)c1.
What is the InChIKey of 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone?
The InChIKey is MFIWNEXENXUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3OS/c19-18-23-7-6-11(24-18)9-16(26)10-4-5-12(20)15(8-10)25-27-17-13(21)2-1-3-14(17)22/h1-8,25H,9H2.
What are the key properties of 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone?
2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone has a molecular weight of 409.82 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-4-yl)-1-[3-[(2,6-difluorophenyl)sulfanylamino]-4-fluorophenyl]ethanone is sourced from PubChem (CID 163769693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).