sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride

C13H21N2NaO5S2 — CID 175056101

IUPACsodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride
SMILESCCC1COCCN1c1cc(CS(C)(=O)=O)cc(S(=O)O)n1.[H-].[Na+]
InChIInChI=1S/C13H20N2O5S2.Na.H/c1-3-11-8-20-5-4-15(11)12-6-10(9-22(2,18)19)7-13(14-12)21(16)17;;/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,17);;/q;+1;-1
InChIKeyHADRTOBCPGXJMS-UHFFFAOYSA-N
MW372.44 g/mol
LogP-2.06
Rot. Bonds5

About sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride

sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride (PubChem CID 175056101) has the molecular formula C13H21N2NaO5S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride.

Molecular Properties

Compound Namesodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride
PubChem CID175056101
Molecular FormulaC13H21N2NaO5S2
Molecular Weight372.44 g/mol
Exact Mass372.08
IUPAC Namesodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride
SMILESCCC1COCCN1c1cc(CS(C)(=O)=O)cc(S(=O)O)n1.[H-].[Na+]
InChIInChI=1S/C13H20N2O5S2.Na.H/c1-3-11-8-20-5-4-15(11)12-6-10(9-22(2,18)19)7-13(14-12)21(16)17;;/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,17);;/q;+1;-1
InChIKeyHADRTOBCPGXJMS-UHFFFAOYSA-N
XLogP-2.06
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate
CID 142605101
sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
CID 175050986
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N-ethylmethanesulfonamide
CID 142605120
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
CID 142605138
(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine
CID 138688338
tert-butyl-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]tin
CID 154639218
1-[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylmethanesulfonamide
CID 155388386
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 138699223
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688537
3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
CID 155388408
(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
2-tert-butyl-6-(3-ethylmorpholin-4-yl)pyrimidin-4-amine
CID 80967084

Frequently Asked Questions

What is the IUPAC name of sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride?
The IUPAC name of sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride (CID 175056101) is sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride.
What is the SMILES notation for sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride?
The canonical SMILES for sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride is CCC1COCCN1c1cc(CS(C)(=O)=O)cc(S(=O)O)n1.[H-].[Na+].
What is the InChIKey of sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride?
The InChIKey is HADRTOBCPGXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2.Na.H/c1-3-11-8-20-5-4-15(11)12-6-10(9-22(2,18)19)7-13(14-12)21(16)17;;/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,17);;/q;+1;-1.
What are the key properties of sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride?
sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride has a molecular weight of 372.44 g/mol, XLogP of -2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride is sourced from PubChem (CID 175056101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).