(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C20H23N5O5S — CID 167432331

IUPAC(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)cn1
InChIInChI=1S/C20H23N5O5S/c1-29-18-10-8-16(11-22-18)31(27,28)23-19(21)17-9-7-15-12-24(17)20(26)25(15)30-13-14-5-3-2-4-6-14/h2-6,8,10-11,15,17H,7,9,12-13H2,1H3,(H2,21,23)/t15-,17+/m1/s1
InChIKeyOSOSKXMCKQGNKO-WBVHZDCISA-N
MW445.50 g/mol
LogP1.54
Rot. Bonds7

About (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 167432331) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID167432331
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESCOc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)cn1
InChIInChI=1S/C20H23N5O5S/c1-29-18-10-8-16(11-22-18)31(27,28)23-19(21)17-9-7-15-12-24(17)20(26)25(15)30-13-14-5-3-2-4-6-14/h2-6,8,10-11,15,17H,7,9,12-13H2,1H3,(H2,21,23)/t15-,17+/m1/s1
InChIKeyOSOSKXMCKQGNKO-WBVHZDCISA-N
XLogP1.54
TPSA127.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide with MolForge

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Related Compounds

US12178809, Example 21
CID 153573839
4-(4-fluorophenyl)sulfonyl-N-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 17536256
4-(2,5-difluorophenyl)sulfonyl-N-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 41191862
1-[1-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 148292259
1-[1-[[6-[(2E)-2-(fluoromethylidene)butoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]-3-methylimidazolidin-2-one
CID 163539728
(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432328
(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432334
1-[1-[[6-[(E)-3-fluoro-2-(methylaminomethyl)prop-2-enoxy]-3-pyridinyl]sulfonyl]piperidin-4-yl]imidazolidin-2-one
CID 170217649
(2S,5R)-N'-[(5-fluoro-2-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172814714
(2S,5R)-7-oxo-6-phenylmethoxy-N'-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172862335
N-(6-methoxy-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 17406288
N-[(6-methoxy-3-pyridinyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 17521081

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 167432331) is (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is COc1ccc(S(=O)(=O)/N=C(\N)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)cn1.
What is the InChIKey of (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is OSOSKXMCKQGNKO-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-29-18-10-8-16(11-22-18)31(27,28)23-19(21)17-9-7-15-12-24(17)20(26)25(15)30-13-14-5-3-2-4-6-14/h2-6,8,10-11,15,17H,7,9,12-13H2,1H3,(H2,21,23)/t15-,17+/m1/s1.
What are the key properties of (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 445.50 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-[(6-methoxy-3-pyridinyl)sulfonyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 167432331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).