N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide

C24H17BrCl2FN3O5S — CID 11527519

IUPACN-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)
InChIKeyULTDEARCBRNRGR-UHFFFAOYSA-N
MW629.29 g/mol
LogP5.96
Rot. Bonds8

About N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide

N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide (PubChem CID 11527519) has the molecular formula C24H17BrCl2FN3O5S and a molecular weight of 629.29 g/mol. Its IUPAC name is N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide
PubChem CID11527519
Molecular FormulaC24H17BrCl2FN3O5S
Molecular Weight629.29 g/mol
Exact Mass626.94
IUPAC NameN-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1
InChIInChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32)
InChIKeyULTDEARCBRNRGR-UHFFFAOYSA-N
XLogP5.96
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.29
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 11599486
Elsulfavirine sodium
CID 46175184
4-[[2-[4-bromo-3-(3-chloro-5-cyano-phenoxy)-2-fluoro-phenyl]acetyl]amino]-3-methyl-N-methylsulfonyl-benzamide
CID 16046053
2-[4-(3-chloro-5-cyano-phenoxy)-2,3-dimethyl-phenyl]-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 49768061
N-(2-bromo-4-sulfamoyl-phenyl)-2-[4-(3-chloro-5-cyano-phenoxy)-2,3-dimethyl-phenyl]acetamide
CID 49768075
2-[3-chloro-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 49768081
2-[3-bromo-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(4-sulfamoylphenyl)acetamide
CID 49768088
2-[3-bromo-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-methyl-4-sulfamoyl-phenyl)acetamide
CID 49768089
2-[3-bromo-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 49768090
2-[3-bromo-4-(3-chloro-5-cyano-phenoxy)phenyl]-N-(2-bromo-4-sulfamoyl-phenyl)acetamide
CID 49768092
2-[4-(3-chloro-5-cyano-phenoxy)-3-methoxy-phenyl]-N-(2-chloro-4-sulfamoyl-phenyl)acetamide
CID 49768094
N-(2-bromo-4-sulfamoyl-phenyl)-2-[4-(3-chloro-5-cyano-phenoxy)-3-methoxy-phenyl]acetamide
CID 49768095

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide?
The IUPAC name of N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide (CID 11527519) is N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide.
What is the SMILES notation for N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide?
The canonical SMILES for N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.
What is the InChIKey of N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide?
The InChIKey is ULTDEARCBRNRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2FN3O5S/c1-2-21(32)31-37(34,35)17-4-6-20(19(27)11-17)30-22(33)9-14-3-5-18(25)24(23(14)28)36-16-8-13(12-29)7-15(26)10-16/h3-8,10-11H,2,9H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide?
N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide has a molecular weight of 629.29 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonylpropanamide is sourced from PubChem (CID 11527519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).