N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide

C25H20Cl2FN3O5S — CID 11671522

IUPACN-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C25H20Cl2FN3O5S/c1-3-22(32)31-37(34,35)19-6-7-21(20(27)12-19)30-23(33)10-16-5-4-14(2)25(24(16)28)36-18-9-15(13-29)8-17(26)11-18/h4-9,11-12H,3,10H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyHGZIXLBVCGGFEI-UHFFFAOYSA-N
MW564.42 g/mol
LogP5.50
Rot. Bonds8

About N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide

N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide (PubChem CID 11671522) has the molecular formula C25H20Cl2FN3O5S and a molecular weight of 564.42 g/mol. Its IUPAC name is N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide
PubChem CID11671522
Molecular FormulaC25H20Cl2FN3O5S
Molecular Weight564.42 g/mol
Exact Mass563.05
IUPAC NameN-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C25H20Cl2FN3O5S/c1-3-22(32)31-37(34,35)19-6-7-21(20(27)12-19)30-23(33)10-16-5-4-14(2)25(24(16)28)36-18-9-15(13-29)8-17(26)11-18/h4-9,11-12H,3,10H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyHGZIXLBVCGGFEI-UHFFFAOYSA-N
XLogP5.50
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide?
The IUPAC name of N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide (CID 11671522) is N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide?
The InChIKey is HGZIXLBVCGGFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O5S/c1-3-22(32)31-37(34,35)19-6-7-21(20(27)12-19)30-23(33)10-16-5-4-14(2)25(24(16)28)36-18-9-15(13-29)8-17(26)11-18/h4-9,11-12H,3,10H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide?
N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide has a molecular weight of 564.42 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[[2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetyl]amino]phenyl]sulfonylpropanamide is sourced from PubChem (CID 11671522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).