N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide

C20H22ClFN2O7S — CID 54063565

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide
SMILESCC1(O)CCC(C(=O)N(O)NS(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)CO1
InChIInChI=1S/C20H22ClFN2O7S/c1-20(26)9-8-14(12-31-20)19(25)24(27)23-32(28,29)17-6-4-16(5-7-17)30-11-13-2-3-15(22)10-18(13)21/h2-7,10,14,23,26-27H,8-9,11-12H2,1H3
InChIKeyMBKHTGCMQQOJJZ-UHFFFAOYSA-N
MW488.92 g/mol
LogP2.60
Rot. Bonds7

About N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide (PubChem CID 54063565) has the molecular formula C20H22ClFN2O7S and a molecular weight of 488.92 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide
PubChem CID54063565
Molecular FormulaC20H22ClFN2O7S
Molecular Weight488.92 g/mol
Exact Mass488.08
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide
SMILESCC1(O)CCC(C(=O)N(O)NS(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)CO1
InChIInChI=1S/C20H22ClFN2O7S/c1-20(26)9-8-14(12-31-20)19(25)24(27)23-32(28,29)17-6-4-16(5-7-17)30-11-13-2-3-15(22)10-18(13)21/h2-7,10,14,23,26-27H,8-9,11-12H2,1H3
InChIKeyMBKHTGCMQQOJJZ-UHFFFAOYSA-N
XLogP2.60
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 52.60
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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Related Compounds

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-5-phenyloxolane-3-carboxamide
CID 54115933
4-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-N-methoxyoxane-3-carboxamide
CID 90835457
N-[[4-[2-(4-fluorophenyl)ethoxy]phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
CID 54135148
[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino] 3-hydroxy-3-methylpiperidine-2-carboxylate
CID 89488584
4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,N-dihydroxy-2,2-dimethyloxane-3-carboxamide
CID 91118350
(3R)-1-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 11655819
N-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-4-methylbenzenesulfonamide
CID 141122633
N-hydroxy-N-[(4-phenylmethoxyphenyl)sulfonylamino]oxane-4-carboxamide
CID 54208613
2-chloro-1-[(4-ethylphenoxy)methyl]-4-fluorobenzene
CID 60627358
N-amino-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N-hydroxyoxane-3-carboxamide
CID 91196880
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881
(3S,5R)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51989061

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide (CID 54063565) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide is CC1(O)CCC(C(=O)N(O)NS(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)CO1.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide?
The InChIKey is MBKHTGCMQQOJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O7S/c1-20(26)9-8-14(12-31-20)19(25)24(27)23-32(28,29)17-6-4-16(5-7-17)30-11-13-2-3-15(22)10-18(13)21/h2-7,10,14,23,26-27H,8-9,11-12H2,1H3.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide has a molecular weight of 488.92 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N,6-dihydroxy-6-methyloxane-3-carboxamide is sourced from PubChem (CID 54063565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).