N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide

C21H22N4O4S — CID 130431456

IUPACN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C21H22N4O4S/c1-25-19(8-10-23-25)21(26)22-13-15-2-4-16(5-3-15)14-24-30(27,28)18-6-7-20-17(12-18)9-11-29-20/h2-8,10,12,24H,9,11,13-14H2,1H3,(H,22,26)
InChIKeyRIIYFTNKTHJIJF-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.76
Rot. Bonds7

About N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide

N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 130431456) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID130431456
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C21H22N4O4S/c1-25-19(8-10-23-25)21(26)22-13-15-2-4-16(5-3-15)14-24-30(27,28)18-6-7-20-17(12-18)9-11-29-20/h2-8,10,12,24H,9,11,13-14H2,1H3,(H,22,26)
InChIKeyRIIYFTNKTHJIJF-UHFFFAOYSA-N
XLogP1.76
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide (CID 130431456) is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is RIIYFTNKTHJIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-25-19(8-10-23-25)21(26)22-13-15-2-4-16(5-3-15)14-24-30(27,28)18-6-7-20-17(12-18)9-11-29-20/h2-8,10,12,24H,9,11,13-14H2,1H3,(H,22,26).
What are the key properties of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 130431456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).