N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide

C23H32N2O5S — CID 142219394

IUPACN-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide
SMILESCCCC(CC)C(CS(=O)(=O)c1ccc(OCc2cc(C)nc(C)c2)cc1)N(O)C=O
InChIInChI=1S/C23H32N2O5S/c1-5-7-20(6-2)23(25(27)16-26)15-31(28,29)22-10-8-21(9-11-22)30-14-19-12-17(3)24-18(4)13-19/h8-13,16,20,23,27H,5-7,14-15H2,1-4H3
InChIKeyKRRXFBABFZKFQB-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.09
Rot. Bonds12

About N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide

N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide (PubChem CID 142219394) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide
PubChem CID142219394
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC NameN-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide
SMILESCCCC(CC)C(CS(=O)(=O)c1ccc(OCc2cc(C)nc(C)c2)cc1)N(O)C=O
InChIInChI=1S/C23H32N2O5S/c1-5-7-20(6-2)23(25(27)16-26)15-31(28,29)22-10-8-21(9-11-22)30-14-19-12-17(3)24-18(4)13-19/h8-13,16,20,23,27H,5-7,14-15H2,1-4H3
InChIKeyKRRXFBABFZKFQB-UHFFFAOYSA-N
XLogP4.09
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide (CID 142219394) is N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide is CCCC(CC)C(CS(=O)(=O)c1ccc(OCc2cc(C)nc(C)c2)cc1)N(O)C=O.
What is the InChIKey of N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide?
The InChIKey is KRRXFBABFZKFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-5-7-20(6-2)23(25(27)16-26)15-31(28,29)22-10-8-21(9-11-22)30-14-19-12-17(3)24-18(4)13-19/h8-13,16,20,23,27H,5-7,14-15H2,1-4H3.
What are the key properties of N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide?
N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide has a molecular weight of 448.59 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-3-ethylhexan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 142219394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).