(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide

C24H28FN5O8S — CID 176810122

IUPAC(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)NO)N4C(=O)N3CCOCC3)cn2)cc1F
InChIInChI=1S/C24H28FN5O8S/c1-36-20-6-3-16(12-18(20)25)38-21-7-4-17(13-26-21)39(34,35)29-14-15-2-5-19(22(29)23(31)27-33)30(15)24(32)28-8-10-37-11-9-28/h3-4,6-7,12-13,15,19,22,33H,2,5,8-11,14H2,1H3,(H,27,31)/t15-,19+,22-/m1/s1
InChIKeyUHHBPUMBJDCGQV-QOEFQVSFSA-N
MW565.58 g/mol
LogP1.19
Rot. Bonds6

About (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide

(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 176810122) has the molecular formula C24H28FN5O8S and a molecular weight of 565.58 g/mol. Its IUPAC name is (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID176810122
Molecular FormulaC24H28FN5O8S
Molecular Weight565.58 g/mol
Exact Mass565.16
IUPAC Name(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)NO)N4C(=O)N3CCOCC3)cn2)cc1F
InChIInChI=1S/C24H28FN5O8S/c1-36-20-6-3-16(12-18(20)25)38-21-7-4-17(13-26-21)39(34,35)29-14-15-2-5-19(22(29)23(31)27-33)30(15)24(32)28-8-10-37-11-9-28/h3-4,6-7,12-13,15,19,22,33H,2,5,8-11,14H2,1H3,(H,27,31)/t15-,19+,22-/m1/s1
InChIKeyUHHBPUMBJDCGQV-QOEFQVSFSA-N
XLogP1.19
TPSA150.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176810096
(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 176885295
(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 176885291
2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-(1H-indol-2-yloxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176899175
1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 175945568
(1S,2S,5R)-3-[(6-fluoro-3-pyridinyl)sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 176885277
[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 55601195
1-[4-methoxy-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)oxy]phenyl]ethanone
CID 4849455
methyl 2-[4-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)oxy]phenyl]acetate
CID 18095375
(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 58955057
1-(4-fluorophenyl)sulfonyl-N-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118413639
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide (CID 176810122) is (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide is COc1ccc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@@H]([C@@H]3C(=O)NO)N4C(=O)N3CCOCC3)cn2)cc1F.
What is the InChIKey of (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is UHHBPUMBJDCGQV-QOEFQVSFSA-N. The full InChI is InChI=1S/C24H28FN5O8S/c1-36-20-6-3-16(12-18(20)25)38-21-7-4-17(13-26-21)39(34,35)29-14-15-2-5-19(22(29)23(31)27-33)30(15)24(32)28-8-10-37-11-9-28/h3-4,6-7,12-13,15,19,22,33H,2,5,8-11,14H2,1H3,(H,27,31)/t15-,19+,22-/m1/s1.
What are the key properties of (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide?
(1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-[[6-(3-fluoro-4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-8-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 176810122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).