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

C29H23ClN4O6S — CID 19119763

IUPAC5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1
InChIInChI=1S/C29H23ClN4O6S/c1-17-7-3-4-8-18(17)16-41(37,38)29-31-15-22(30)25(34-29)27(35)33-24-21-9-5-6-10-23(21)40-26(24)28(36)32-19-11-13-20(39-2)14-12-19/h3-15H,16H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyCKTGBCAIIJYGFZ-UHFFFAOYSA-N
MW591.05 g/mol
LogP5.67
Rot. Bonds8

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

5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (PubChem CID 19119763) has the molecular formula C29H23ClN4O6S and a molecular weight of 591.05 g/mol. Its IUPAC name is 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
PubChem CID19119763
Molecular FormulaC29H23ClN4O6S
Molecular Weight591.05 g/mol
Exact Mass590.10
IUPAC Name5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1
InChIInChI=1S/C29H23ClN4O6S/c1-17-7-3-4-8-18(17)16-41(37,38)29-31-15-22(30)25(34-29)27(35)33-24-21-9-5-6-10-23(21)40-26(24)28(36)32-19-11-13-20(39-2)14-12-19/h3-15H,16H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyCKTGBCAIIJYGFZ-UHFFFAOYSA-N
XLogP5.67
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.05
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119637
5-chloro-2-ethylsulfonyl-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 2988172
5-chloro-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 18880073
N-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 20875169
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
3-acetamido-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875163
N-(4-methoxyphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7116970
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
N-(4-methoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16814466
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (CID 19119763) is 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The InChIKey is CKTGBCAIIJYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O6S/c1-17-7-3-4-8-18(17)16-41(37,38)29-31-15-22(30)25(34-29)27(35)33-24-21-9-5-6-10-23(21)40-26(24)28(36)32-19-11-13-20(39-2)14-12-19/h3-15H,16H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide has a molecular weight of 591.05 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).