N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide

C20H23FN2O6S — CID 91196880

IUPACN-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)C2CCOCC2C(=O)N(N)O)cc1
InChIInChI=1S/C20H23FN2O6S/c1-13-10-15(21)3-2-14(13)11-29-16-4-6-17(7-5-16)30(26,27)19-8-9-28-12-18(19)20(24)23(22)25/h2-7,10,18-19,25H,8-9,11-12,22H2,1H3
InChIKeySWYSBIZQFFVQRG-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.98
Rot. Bonds6

About N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide

N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide (PubChem CID 91196880) has the molecular formula C20H23FN2O6S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide.

Molecular Properties

Compound NameN-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide
PubChem CID91196880
Molecular FormulaC20H23FN2O6S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC NameN-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)C2CCOCC2C(=O)N(N)O)cc1
InChIInChI=1S/C20H23FN2O6S/c1-13-10-15(21)3-2-14(13)11-29-16-4-6-17(7-5-16)30(26,27)19-8-9-28-12-18(19)20(24)23(22)25/h2-7,10,18-19,25H,8-9,11-12,22H2,1H3
InChIKeySWYSBIZQFFVQRG-UHFFFAOYSA-N
XLogP1.98
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide?
The IUPAC name of N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide (CID 91196880) is N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide.
What is the SMILES notation for N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide?
The canonical SMILES for N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide is Cc1cc(F)ccc1COc1ccc(S(=O)(=O)C2CCOCC2C(=O)N(N)O)cc1.
What is the InChIKey of N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide?
The InChIKey is SWYSBIZQFFVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O6S/c1-13-10-15(21)3-2-14(13)11-29-16-4-6-17(7-5-16)30(26,27)19-8-9-28-12-18(19)20(24)23(22)25/h2-7,10,18-19,25H,8-9,11-12,22H2,1H3.
What are the key properties of N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide?
N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide is sourced from PubChem (CID 91196880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).