N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide

C19H23N3O5S2 — CID 54103346

IUPACN-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Cc3ccncc3)cc2O)C1C(=O)NO
InChIInChI=1S/C19H23N3O5S2/c1-19(2)17(18(24)21-25)22(9-10-28-19)29(26,27)16-4-3-14(12-15(16)23)11-13-5-7-20-8-6-13/h3-8,12,17,23,25H,9-11H2,1-2H3,(H,21,24)
InChIKeyNCBCUUGINQLNHK-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.77
Rot. Bonds5

About N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide

N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide (PubChem CID 54103346) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide
PubChem CID54103346
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC NameN-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Cc3ccncc3)cc2O)C1C(=O)NO
InChIInChI=1S/C19H23N3O5S2/c1-19(2)17(18(24)21-25)22(9-10-28-19)29(26,27)16-4-3-14(12-15(16)23)11-13-5-7-20-8-6-13/h3-8,12,17,23,25H,9-11H2,1-2H3,(H,21,24)
InChIKeyNCBCUUGINQLNHK-UHFFFAOYSA-N
XLogP1.77
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide?
The IUPAC name of N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide (CID 54103346) is N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide.
What is the SMILES notation for N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide?
The canonical SMILES for N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide is CC1(C)SCCN(S(=O)(=O)c2ccc(Cc3ccncc3)cc2O)C1C(=O)NO.
What is the InChIKey of N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide?
The InChIKey is NCBCUUGINQLNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-19(2)17(18(24)21-25)22(9-10-28-19)29(26,27)16-4-3-14(12-15(16)23)11-13-5-7-20-8-6-13/h3-8,12,17,23,25H,9-11H2,1-2H3,(H,21,24).
What are the key properties of N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide?
N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-hydroxy-4-(pyridin-4-ylmethyl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide is sourced from PubChem (CID 54103346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).