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

C27H17Cl2N3O5S — CID 154811054

IUPAC2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide
SMILESO=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIInChI=1S/C27H17Cl2N3O5S/c28-18-12-10-17(11-13-18)24(33)25-22(19-8-4-5-9-21(19)37-25)31-26(34)23-20(29)14-30-27(32-23)38(35,36)15-16-6-2-1-3-7-16/h1-14H,15H2,(H,31,34)
InChIKeyIJHQTULVFMHUHC-UHFFFAOYSA-N
MW566.42 g/mol
LogP5.99
Rot. Bonds7

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

2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide (PubChem CID 154811054) has the molecular formula C27H17Cl2N3O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide
PubChem CID154811054
Molecular FormulaC27H17Cl2N3O5S
Molecular Weight566.42 g/mol
Exact Mass565.03
IUPAC Name2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide
SMILESO=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIInChI=1S/C27H17Cl2N3O5S/c28-18-12-10-17(11-13-18)24(33)25-22(19-8-4-5-9-21(19)37-25)31-26(34)23-20(29)14-30-27(32-23)38(35,36)15-16-6-2-1-3-7-16/h1-14H,15H2,(H,31,34)
InChIKeyIJHQTULVFMHUHC-UHFFFAOYSA-N
XLogP5.99
TPSA119.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 55.99
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
5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-propylsulfonylpyrimidine-4-carboxamide
CID 18880113
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-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 18880073
5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119763
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(4-chlorophenyl)acetamide
CID 19114627
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(2-chlorophenoxy)acetamide
CID 3445771
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-methylpropanamide
CID 4067766
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,2-dimethylpropanamide
CID 4067768
2-[[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]amino]-1-(4-chlorophenyl)ethanone
CID 110825260
4-chloro-N-[2-(3-chloro-4-ethoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 18829839
(4-chlorophenyl)-[3-(propan-2-ylamino)-1-benzofuran-2-yl]methanone
CID 110827091

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide (CID 154811054) is 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide is O=C(Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl.
What is the InChIKey of 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide?
The InChIKey is IJHQTULVFMHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N3O5S/c28-18-12-10-17(11-13-18)24(33)25-22(19-8-4-5-9-21(19)37-25)31-26(34)23-20(29)14-30-27(32-23)38(35,36)15-16-6-2-1-3-7-16/h1-14H,15H2,(H,31,34).
What are the key properties of 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide?
2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide has a molecular weight of 566.42 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 154811054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).