sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide

C24H16BrCl2FN3NaO5S — CID 46175184

IUPACsodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide
SMILESCCC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.[Na+]
InChIInChI=1S/C24H17BrCl2FN3O5S.Na/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,(H2,30,31,32,33);/q;+1/p-1
InChIKeyUJFARQSHFFWJHD-UHFFFAOYSA-M
MW651.27 g/mol
LogP3.74
Rot. Bonds8

About sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide

sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide (PubChem CID 46175184) has the molecular formula C24H16BrCl2FN3NaO5S and a molecular weight of 651.27 g/mol. Its IUPAC name is sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide.

Molecular Properties

Compound Namesodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide
PubChem CID46175184
Molecular FormulaC24H16BrCl2FN3NaO5S
Molecular Weight651.27 g/mol
Exact Mass648.93
IUPAC Namesodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide
SMILESCCC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.[Na+]
InChIInChI=1S/C24H17BrCl2FN3O5S.Na/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,(H2,30,31,32,33);/q;+1/p-1
InChIKeyUJFARQSHFFWJHD-UHFFFAOYSA-M
XLogP3.74
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
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
CID 11527519
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 sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide?
The IUPAC name of sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide (CID 46175184) is sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide.
What is the SMILES notation for sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide?
The canonical SMILES for sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide is CCC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1.[Na+].
What is the InChIKey of sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide?
The InChIKey is UJFARQSHFFWJHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17BrCl2FN3O5S.Na/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,(H2,30,31,32,33);/q;+1/p-1.
What are the key properties of sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide?
sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide has a molecular weight of 651.27 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorophenyl]sulfonyl-propanoylazanide is sourced from PubChem (CID 46175184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).