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

C22H21N3O4S — CID 130431441

IUPACN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1cccnc1
InChIInChI=1S/C22H21N3O4S/c26-22(19-2-1-10-23-15-19)24-13-16-3-5-17(6-4-16)14-25-30(27,28)20-7-8-21-18(12-20)9-11-29-21/h1-8,10,12,15,25H,9,11,13-14H2,(H,24,26)
InChIKeyJHCKRRDAGHESQT-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.42
Rot. Bonds7

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

N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 130431441) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID130431441
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1cccnc1
InChIInChI=1S/C22H21N3O4S/c26-22(19-2-1-10-23-15-19)24-13-16-3-5-17(6-4-16)14-25-30(27,28)20-7-8-21-18(12-20)9-11-29-21/h1-8,10,12,15,25H,9,11,13-14H2,(H,24,26)
InChIKeyJHCKRRDAGHESQT-UHFFFAOYSA-N
XLogP2.42
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178731
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 130431466
N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]pyridine-3-carboxamide
CID 155565992
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178750
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271
N-[(4-carbamoylphenyl)methyl]pyridine-3-carboxamide
CID 108766189
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691
2,2-dimethyl-N-(pyridin-3-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
CID 100553515
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbenzenesulfonamide
CID 110787130
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide (CID 130431441) is N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide is O=C(NCc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cc1)c1cccnc1.
What is the InChIKey of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is JHCKRRDAGHESQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-22(19-2-1-10-23-15-19)24-13-16-3-5-17(6-4-16)14-25-30(27,28)20-7-8-21-18(12-20)9-11-29-21/h1-8,10,12,15,25H,9,11,13-14H2,(H,24,26).
What are the key properties of N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide?
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 130431441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).