sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride

C17H27N2NaO6S2 — CID 175050986

IUPACsodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(S(=O)O)n1.[H-].[Na+]
InChIInChI=1S/C17H26N2O6S2.Na.H/c1-3-14-12-25-9-6-19(14)15-10-13(11-16(18-15)26(20)21)17(27(2,22)23)4-7-24-8-5-17;;/h10-11,14H,3-9,12H2,1-2H3,(H,20,21);;/q;+1;-1/t14-;;/m0../s1
InChIKeyHKINYILANRQZPA-UTLKBRERSA-N
MW442.54 g/mol
LogP-1.56
Rot. Bonds5

About sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride

sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride (PubChem CID 175050986) has the molecular formula C17H27N2NaO6S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride.

Molecular Properties

Compound Namesodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
PubChem CID175050986
Molecular FormulaC17H27N2NaO6S2
Molecular Weight442.54 g/mol
Exact Mass442.12
IUPAC Namesodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride
SMILESCC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(S(=O)O)n1.[H-].[Na+]
InChIInChI=1S/C17H26N2O6S2.Na.H/c1-3-14-12-25-9-6-19(14)15-10-13(11-16(18-15)26(20)21)17(27(2,22)23)4-7-24-8-5-17;;/h10-11,14H,3-9,12H2,1-2H3,(H,20,21);;/q;+1;-1/t14-;;/m0../s1
InChIKeyHKINYILANRQZPA-UTLKBRERSA-N
XLogP-1.56
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
sodium;6-(3-ethylmorpholin-4-yl)-4-(methylsulfonylmethyl)pyridine-2-sulfinic acid;hydride
CID 175056101
(3S)-3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]morpholine
CID 155388388
sodium 6-[(3S)-3-ethylmorpholin-4-yl]-4-(methylsulfonylmethyl)pyridine-2-sulfinate
CID 142605101
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
CID 138688378
4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
CID 138688413
3-ethyl-4-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-(4-methylsulfonylpiperidin-4-yl)-2-pyridinyl]morpholine
CID 155388377
[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
CID 68955694
4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(methylaminomethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]oxane-4-sulfonamide
CID 142605100
tert-butyl 4-[2-[(3S)-3-ethylmorpholin-4-yl]-6-[2-(hydroxymethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-4-pyridinyl]-4-methylsulfonylpiperidine-1-carboxylate
CID 142605132
tert-butyl-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(2-methylsulfonylpropan-2-yl)-2-pyridinyl]tin
CID 154639218

Frequently Asked Questions

What is the IUPAC name of sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride?
The IUPAC name of sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride (CID 175050986) is sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride.
What is the SMILES notation for sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride?
The canonical SMILES for sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride is CC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(S(=O)O)n1.[H-].[Na+].
What is the InChIKey of sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride?
The InChIKey is HKINYILANRQZPA-UTLKBRERSA-N. The full InChI is InChI=1S/C17H26N2O6S2.Na.H/c1-3-14-12-25-9-6-19(14)15-10-13(11-16(18-15)26(20)21)17(27(2,22)23)4-7-24-8-5-17;;/h10-11,14H,3-9,12H2,1-2H3,(H,20,21);;/q;+1;-1/t14-;;/m0../s1.
What are the key properties of sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride?
sodium;6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride has a molecular weight of 442.54 g/mol, XLogP of -1.56, 5 rotatable bonds, 1 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-(4-methylsulfonyloxan-4-yl)pyridine-2-sulfinic acid;hydride is sourced from PubChem (CID 175050986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).