N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide

C20H22N4O3S — CID 91629864

IUPACN-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESO=S(=O)(NC(c1cccnc1)C1CCOCC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H22N4O3S/c25-28(26,19-6-4-18(5-7-19)24-12-2-11-22-24)23-20(16-8-13-27-14-9-16)17-3-1-10-21-15-17/h1-7,10-12,15-16,20,23H,8-9,13-14H2
InChIKeyVHCYHJKGOXDDHR-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.71
Rot. Bonds6

About N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide

N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 91629864) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID91629864
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESO=S(=O)(NC(c1cccnc1)C1CCOCC1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H22N4O3S/c25-28(26,19-6-4-18(5-7-19)24-12-2-11-22-24)23-20(16-8-13-27-14-9-16)17-3-1-10-21-15-17/h1-7,10-12,15-16,20,23H,8-9,13-14H2
InChIKeyVHCYHJKGOXDDHR-UHFFFAOYSA-N
XLogP2.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 100702660
4-(2-methyl-1,3-oxazol-4-yl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
CID 100702726
N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 91629823
1-methyl-N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 100702823
N-[3-hydroxy-3-(oxan-4-yl)propyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 86266682
2-cyano-N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
CID 100702588
2-methoxy-5-[[(R)-oxan-4-yl(pyridin-3-yl)methyl]sulfamoyl]benzamide
CID 100702775
N-[(1-ethylimidazol-2-yl)-(oxan-4-yl)methyl]pyridine-3-sulfonamide
CID 167794018
N-[cyclopropyl(pyridin-3-yl)methyl]-2-(oxan-4-yl)ethanesulfonamide
CID 128502716
(E)-2-(4-methylphenyl)-N-[oxan-4-yl(pyridin-3-yl)methyl]ethenesulfonamide
CID 117055063
N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 100701151
N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]pyrazine-2-carboxamide
CID 100699381

Frequently Asked Questions

What is the IUPAC name of N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 91629864) is N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide is O=S(=O)(NC(c1cccnc1)C1CCOCC1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is VHCYHJKGOXDDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-28(26,19-6-4-18(5-7-19)24-12-2-11-22-24)23-20(16-8-13-27-14-9-16)17-3-1-10-21-15-17/h1-7,10-12,15-16,20,23H,8-9,13-14H2.
What are the key properties of N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide?
N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxan-4-yl(pyridin-3-yl)methyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 91629864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).