5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide

C29H21ClFN3O5S — CID 19119888

IUPAC5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)n2)c1
InChIInChI=1S/C29H21ClFN3O5S/c1-16-6-5-7-18(12-16)15-40(37,38)29-32-14-21(30)25(34-29)28(36)33-24-20-8-3-4-9-23(20)39-27(24)26(35)19-11-10-17(2)22(31)13-19/h3-14H,15H2,1-2H3,(H,33,36)
InChIKeyHFFHXLWFVQYAJI-UHFFFAOYSA-N
MW578.02 g/mol
LogP6.09
Rot. Bonds7

About 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide

5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (PubChem CID 19119888) has the molecular formula C29H21ClFN3O5S and a molecular weight of 578.02 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
PubChem CID19119888
Molecular FormulaC29H21ClFN3O5S
Molecular Weight578.02 g/mol
Exact Mass577.09
IUPAC Name5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)n2)c1
InChIInChI=1S/C29H21ClFN3O5S/c1-16-6-5-7-18(12-16)15-40(37,38)29-32-14-21(30)25(34-29)28(36)33-24-20-8-3-4-9-23(20)39-27(24)26(35)19-11-10-17(2)22(31)13-19/h3-14H,15H2,1-2H3,(H,33,36)
InChIKeyHFFHXLWFVQYAJI-UHFFFAOYSA-N
XLogP6.09
TPSA119.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfonyl-5-chloro-N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]pyrimidine-4-carboxamide
CID 154811054
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-(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
3-ethoxy-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]benzamide
CID 18848100
(3-fluoro-4-methylphenyl)-[3-(propan-2-ylamino)-1-benzofuran-2-yl]methanone
CID 110827099
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119864
3,6-dichloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-1-benzothiophene-2-carboxamide
CID 18848145
N-[2-(4-fluorobenzoyl)-1-benzofuran-3-yl]-3-methylbenzamide
CID 4072165
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (CID 19119888) is 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3c(C(=O)c4ccc(C)c(F)c4)oc4ccccc34)n2)c1.
What is the InChIKey of 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The InChIKey is HFFHXLWFVQYAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O5S/c1-16-6-5-7-18(12-16)15-40(37,38)29-32-14-21(30)25(34-29)28(36)33-24-20-8-3-4-9-23(20)39-27(24)26(35)19-11-10-17(2)22(31)13-19/h3-14H,15H2,1-2H3,(H,33,36).
What are the key properties of 5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide has a molecular weight of 578.02 g/mol, XLogP of 6.09, 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-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).