N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide

C26H20Cl2N4O4S — CID 170699594

IUPACN-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc3c(N4CCN(S(=O)(=O)c5c(Cl)cccc5Cl)CC4)cccc3o2)c1
InChIInChI=1S/C26H20Cl2N4O4S/c27-20-6-2-7-21(28)25(20)37(34,35)32-12-10-31(11-13-32)22-8-3-9-23-19(22)15-24(36-23)26(33)30-18-5-1-4-17(14-18)16-29/h1-9,14-15H,10-13H2,(H,30,33)
InChIKeyOSOATYNNWYFGFE-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.37
Rot. Bonds5

About N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide

N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 170699594) has the molecular formula C26H20Cl2N4O4S and a molecular weight of 555.44 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID170699594
Molecular FormulaC26H20Cl2N4O4S
Molecular Weight555.44 g/mol
Exact Mass554.06
IUPAC NameN-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc3c(N4CCN(S(=O)(=O)c5c(Cl)cccc5Cl)CC4)cccc3o2)c1
InChIInChI=1S/C26H20Cl2N4O4S/c27-20-6-2-7-21(28)25(20)37(34,35)32-12-10-31(11-13-32)22-8-3-9-23-19(22)15-24(36-23)26(33)30-18-5-1-4-17(14-18)16-29/h1-9,14-15H,10-13H2,(H,30,33)
InChIKeyOSOATYNNWYFGFE-UHFFFAOYSA-N
XLogP5.37
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-5-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 46408539
N-(3-cyanophenyl)-1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 26727729
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
CID 133478256
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
N-(3-cyanophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carboxamide
CID 113114825
4-chloro-N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4849756
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
N-(3-cyanophenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076838
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-3-cyanobenzamide
CID 9328320
4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 67203207
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide (CID 170699594) is N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1cccc(NC(=O)c2cc3c(N4CCN(S(=O)(=O)c5c(Cl)cccc5Cl)CC4)cccc3o2)c1.
What is the InChIKey of N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is OSOATYNNWYFGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O4S/c27-20-6-2-7-21(28)25(20)37(34,35)32-12-10-31(11-13-32)22-8-3-9-23-19(22)15-24(36-23)26(33)30-18-5-1-4-17(14-18)16-29/h1-9,14-15H,10-13H2,(H,30,33).
What are the key properties of N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170699594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).