formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid

C16H22N2O7S — CID 154916313

IUPACformic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1cccc(C(=O)O)c1)C2.O=CO
InChIInChI=1S/C15H20N2O5S.CH2O2/c1-16-6-11-7-17(8-13(16)10-22-9-11)23(20,21)14-4-2-3-12(5-14)15(18)19;2-1-3/h2-5,11,13H,6-10H2,1H3,(H,18,19);1H,(H,2,3)/t11-,13+;/m1./s1
InChIKeyRZBBNTFQMLCWPS-YLAFAASESA-N
MW386.43 g/mol
LogP0.04
Rot. Bonds3

About formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid

formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid (PubChem CID 154916313) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Nameformic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid
PubChem CID154916313
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Nameformic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1cccc(C(=O)O)c1)C2.O=CO
InChIInChI=1S/C15H20N2O5S.CH2O2/c1-16-6-11-7-17(8-13(16)10-22-9-11)23(20,21)14-4-2-3-12(5-14)15(18)19;2-1-3/h2-5,11,13H,6-10H2,1H3,(H,18,19);1H,(H,2,3)/t11-,13+;/m1./s1
InChIKeyRZBBNTFQMLCWPS-YLAFAASESA-N
XLogP0.04
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 79189026
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CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
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3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
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3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
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3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910021
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
N-(2-bicyclo[2.2.1]heptanyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50944716
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
3-[[(6S)-6-hydroxy-1,4-oxazepan-4-yl]sulfonyl]-N-phenylbenzamide
CID 97188008

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid?
The IUPAC name of formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid (CID 154916313) is formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid.
What is the SMILES notation for formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid?
The canonical SMILES for formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid is CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1cccc(C(=O)O)c1)C2.O=CO.
What is the InChIKey of formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid?
The InChIKey is RZBBNTFQMLCWPS-YLAFAASESA-N. The full InChI is InChI=1S/C15H20N2O5S.CH2O2/c1-16-6-11-7-17(8-13(16)10-22-9-11)23(20,21)14-4-2-3-12(5-14)15(18)19;2-1-3/h2-5,11,13H,6-10H2,1H3,(H,18,19);1H,(H,2,3)/t11-,13+;/m1./s1.
What are the key properties of formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid?
formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid has a molecular weight of 386.43 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 154916313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).