(3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide

C21H22F2N2O7S — CID 163772991

IUPAC(3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NO)C1C[C@@H]2OCO[C@@H]2CC1NS(=O)(=O)c1ccc(OCc2cc(F)ccc2F)cc1
InChIInChI=1S/C21H22F2N2O7S/c22-13-1-6-17(23)12(7-13)10-30-14-2-4-15(5-3-14)33(28,29)25-18-9-20-19(31-11-32-20)8-16(18)21(26)24-27/h1-7,16,18-20,25,27H,8-11H2,(H,24,26)/t16?,18?,19-,20+/m0/s1
InChIKeyMIAKRSGYKSFBEX-DXBWTPJFSA-N
MW484.48 g/mol
LogP1.85
Rot. Bonds7

About (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide

(3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide (PubChem CID 163772991) has the molecular formula C21H22F2N2O7S and a molecular weight of 484.48 g/mol. Its IUPAC name is (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide
PubChem CID163772991
Molecular FormulaC21H22F2N2O7S
Molecular Weight484.48 g/mol
Exact Mass484.11
IUPAC Name(3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide
SMILESO=C(NO)C1C[C@@H]2OCO[C@@H]2CC1NS(=O)(=O)c1ccc(OCc2cc(F)ccc2F)cc1
InChIInChI=1S/C21H22F2N2O7S/c22-13-1-6-17(23)12(7-13)10-30-14-2-4-15(5-3-14)33(28,29)25-18-9-20-19(31-11-32-20)8-16(18)21(26)24-27/h1-7,16,18-20,25,27H,8-11H2,(H,24,26)/t16?,18?,19-,20+/m0/s1
InChIKeyMIAKRSGYKSFBEX-DXBWTPJFSA-N
XLogP1.85
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.85
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

(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]oxolane-3-carboxamide
CID 11855328
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
CID 73127838
(2R,3S)-1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 10182521
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-5-phenyloxolane-3-carboxamide
CID 54115933
(2R,5R)-1-[4-[(5-chloro-2-fluorophenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 58619815
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxy-3,3-dimethylpiperidine-2-carboxamide
CID 22182512
(3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 87586620
2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
(3R)-1-[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxy-3-methylpiperidine-2-carboxamide
CID 11655819
2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid
CID 87939421
(1S)-1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethanol
CID 78930848

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide (CID 163772991) is (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide is O=C(NO)C1C[C@@H]2OCO[C@@H]2CC1NS(=O)(=O)c1ccc(OCc2cc(F)ccc2F)cc1.
What is the InChIKey of (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide?
The InChIKey is MIAKRSGYKSFBEX-DXBWTPJFSA-N. The full InChI is InChI=1S/C21H22F2N2O7S/c22-13-1-6-17(23)12(7-13)10-30-14-2-4-15(5-3-14)33(28,29)25-18-9-20-19(31-11-32-20)8-16(18)21(26)24-27/h1-7,16,18-20,25,27H,8-11H2,(H,24,26)/t16?,18?,19-,20+/m0/s1.
What are the key properties of (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide?
(3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-[[4-[(2,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 163772991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).