5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide

C20H19BrN2O5S — CID 4319713

IUPAC5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C20H19BrN2O5S/c1-13-17-11-14(21)5-6-18(17)28-19(13)20(24)22-15-3-2-4-16(12-15)29(25,26)23-7-9-27-10-8-23/h2-6,11-12H,7-10H2,1H3,(H,22,24)
InChIKeyZSHSKGJQBUPBPU-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.78
Rot. Bonds4

About 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide (PubChem CID 4319713) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
PubChem CID4319713
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Name5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C20H19BrN2O5S/c1-13-17-11-14(21)5-6-18(17)28-19(13)20(24)22-15-3-2-4-16(12-15)29(25,26)23-7-9-27-10-8-23/h2-6,11-12H,7-10H2,1H3,(H,22,24)
InChIKeyZSHSKGJQBUPBPU-UHFFFAOYSA-N
XLogP3.78
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide (CID 4319713) is 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is ZSHSKGJQBUPBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-13-17-11-14(21)5-6-18(17)28-19(13)20(24)22-15-3-2-4-16(12-15)29(25,26)23-7-9-27-10-8-23/h2-6,11-12H,7-10H2,1H3,(H,22,24).
What are the key properties of 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 479.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(3-morpholin-4-ylsulfonylphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4319713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).