sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate

C13H19N2NaO5S2 — CID 142605101

IUPACsodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate
SMILESCC[C@H]1COCCN1c1cc(CS(C)(=O)=O)cc(S(=O)[O-])n1.[Na+]
InChIInChI=1S/C13H20N2O5S2.Na/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/p-1/t11-;/m0./s1
InChIKeyICEVRDHQKLNXET-MERQFXBCSA-M
MW370.43 g/mol
LogP-2.52
Rot. Bonds5

About sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate

sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate (PubChem CID 142605101) has the molecular formula C13H19N2NaO5S2 and a molecular weight of 370.43 g/mol. Its IUPAC name is sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate.

Molecular Properties

Compound Namesodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate
PubChem CID142605101
Molecular FormulaC13H19N2NaO5S2
Molecular Weight370.43 g/mol
Exact Mass370.06
IUPAC Namesodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate
SMILESCC[C@H]1COCCN1c1cc(CS(C)(=O)=O)cc(S(=O)[O-])n1.[Na+]
InChIInChI=1S/C13H20N2O5S2.Na/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/p-1/t11-;/m0./s1
InChIKeyICEVRDHQKLNXET-MERQFXBCSA-M
XLogP-2.52
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride
CID 175056101
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N-ethylmethanesulfonamide
CID 142605120
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,N-dimethylmethanesulfonamide
CID 142605138
(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine
CID 138688338
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
tert-butyl-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]tin
CID 154639218
N-methyl-1-[5-[4-(methylsulfonylmethyl)-6-(3-propylmorpholin-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methanamine
CID 138688537
(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
4-(3-ethylmorpholin-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114564205

Frequently Asked Questions

What is the IUPAC name of sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate?
The IUPAC name of sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate (CID 142605101) is sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate.
What is the SMILES notation for sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate?
The canonical SMILES for sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate is CC[C@H]1COCCN1c1cc(CS(C)(=O)=O)cc(S(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate?
The InChIKey is ICEVRDHQKLNXET-MERQFXBCSA-M. The full InChI is InChI=1S/C13H20N2O5S2.Na/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/p-1/t11-;/m0./s1.
What are the key properties of sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate?
sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate has a molecular weight of 370.43 g/mol, XLogP of -2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate is sourced from PubChem (CID 142605101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).