5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide

C23H17Cl2N3O5S — CID 18880113

IUPAC5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1
InChIInChI=1S/C23H17Cl2N3O5S/c1-2-11-34(31,32)23-26-12-16(25)19(28-23)22(30)27-18-15-5-3-4-6-17(15)33-21(18)20(29)13-7-9-14(24)10-8-13/h3-10,12H,2,11H2,1H3,(H,27,30)
InChIKeyFMLPPQOWDKELFH-UHFFFAOYSA-N
MW518.38 g/mol
LogP5.20
Rot. Bonds7

About 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide

5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide (PubChem CID 18880113) has the molecular formula C23H17Cl2N3O5S and a molecular weight of 518.38 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide
PubChem CID18880113
Molecular FormulaC23H17Cl2N3O5S
Molecular Weight518.38 g/mol
Exact Mass517.03
IUPAC Name5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1
InChIInChI=1S/C23H17Cl2N3O5S/c1-2-11-34(31,32)23-26-12-16(25)19(28-23)22(30)27-18-15-5-3-4-6-17(15)33-21(18)20(29)13-7-9-14(24)10-8-13/h3-10,12H,2,11H2,1H3,(H,27,30)
InChIKeyFMLPPQOWDKELFH-UHFFFAOYSA-N
XLogP5.20
TPSA119.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 18880060
2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide
CID 154811054
5-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 18880073
5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119888
5-chloro-N-(2,3-dichlorophenyl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18879986
5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119763
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,2-dimethylpropanamide
CID 4067768
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 4067766
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(4-chlorophenyl)acetamide
CID 19114627
(4-chlorophenyl)-[3-(octylamino)-1-benzofuran-2-yl]methanone
CID 110827004
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(2-chlorophenoxy)acetamide
CID 3445771

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide (CID 18880113) is 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide is CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1.
What is the InChIKey of 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
The InChIKey is FMLPPQOWDKELFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5S/c1-2-11-34(31,32)23-26-12-16(25)19(28-23)22(30)27-18-15-5-3-4-6-17(15)33-21(18)20(29)13-7-9-14(24)10-8-13/h3-10,12H,2,11H2,1H3,(H,27,30).
What are the key properties of 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide?
5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide has a molecular weight of 518.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 18880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).