(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide

C26H26N4O5S — CID 122436395

IUPAC(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide
SMILESCc1cc(CN(C)C(=O)[C@@H](Cc2ccc3occc3c2)NS(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C26H26N4O5S/c1-17-12-21(30(3)27-17)16-29(2)26(31)23(14-18-4-6-24-19(13-18)8-10-34-24)28-36(32,33)22-5-7-25-20(15-22)9-11-35-25/h4-13,15,23,28H,14,16H2,1-3H3/t23-/m1/s1
InChIKeyBQELLLIQKWGHHO-HSZRJFAPSA-N
MW506.58 g/mol
LogP3.77
Rot. Bonds8

About (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide

(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide (PubChem CID 122436395) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide
PubChem CID122436395
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide
SMILESCc1cc(CN(C)C(=O)[C@@H](Cc2ccc3occc3c2)NS(=O)(=O)c2ccc3occc3c2)n(C)n1
InChIInChI=1S/C26H26N4O5S/c1-17-12-21(30(3)27-17)16-29(2)26(31)23(14-18-4-6-24-19(13-18)8-10-34-24)28-36(32,33)22-5-7-25-20(15-22)9-11-35-25/h4-13,15,23,28H,14,16H2,1-3H3/t23-/m1/s1
InChIKeyBQELLLIQKWGHHO-HSZRJFAPSA-N
XLogP3.77
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide?
The IUPAC name of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide (CID 122436395) is (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide?
The canonical SMILES for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide is Cc1cc(CN(C)C(=O)[C@@H](Cc2ccc3occc3c2)NS(=O)(=O)c2ccc3occc3c2)n(C)n1.
What is the InChIKey of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide?
The InChIKey is BQELLLIQKWGHHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-17-12-21(30(3)27-17)16-29(2)26(31)23(14-18-4-6-24-19(13-18)8-10-34-24)28-36(32,33)22-5-7-25-20(15-22)9-11-35-25/h4-13,15,23,28H,14,16H2,1-3H3/t23-/m1/s1.
What are the key properties of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide?
(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide has a molecular weight of 506.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylsulfonylamino)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-methylpropanamide is sourced from PubChem (CID 122436395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).