2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide

C25H21Cl2N3O5S — CID 59327386

IUPAC2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)CN
InChIInChI=1S/C25H21Cl2N3O5S/c1-36(33,34)30(22(31)12-28)13-14-3-2-4-15(9-14)16-5-7-19-21(10-16)35-25(23(19)29)24(32)18-8-6-17(26)11-20(18)27/h2-11H,12-13,28-29H2,1H3
InChIKeyBONCRSUDHXASON-UHFFFAOYSA-N
MW546.43 g/mol
LogP4.47
Rot. Bonds7

About 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide

2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide (PubChem CID 59327386) has the molecular formula C25H21Cl2N3O5S and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide
PubChem CID59327386
Molecular FormulaC25H21Cl2N3O5S
Molecular Weight546.43 g/mol
Exact Mass545.06
IUPAC Name2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)CN
InChIInChI=1S/C25H21Cl2N3O5S/c1-36(33,34)30(22(31)12-28)13-14-3-2-4-15(9-14)16-5-7-19-21(10-16)35-25(23(19)29)24(32)18-8-6-17(26)11-20(18)27/h2-11H,12-13,28-29H2,1H3
InChIKeyBONCRSUDHXASON-UHFFFAOYSA-N
XLogP4.47
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide with MolForge

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Related Compounds

3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
CID 10287898
3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzamide
CID 17978720
[3-Amino-6-(3-fluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 59691870
(2,4-Dichlorophenyl)-[3-(methylamino)-6-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
CID 59691962
[3-Amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59691973
N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
CID 59691987
N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]acetamide
CID 59692011
3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-ethylbenzamide
CID 59692016
N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
CID 59692035
2-[3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]acetamide
CID 59692051
N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide
CID 143636937
3-[2-(2-Chloro-4-fluorobenzoyl)-3-(methylamino)-1-benzofuran-6-yl]benzamide
CID 143636945

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide?
The IUPAC name of 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide (CID 59327386) is 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide is CS(=O)(=O)N(Cc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1)C(=O)CN.
What is the InChIKey of 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide?
The InChIKey is BONCRSUDHXASON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5S/c1-36(33,34)30(22(31)12-28)13-14-3-2-4-15(9-14)16-5-7-19-21(10-16)35-25(23(19)29)24(32)18-8-6-17(26)11-20(18)27/h2-11H,12-13,28-29H2,1H3.
What are the key properties of 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide?
2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide has a molecular weight of 546.43 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 59327386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).