(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine

C54H66N8O17S6 — CID 158713029

IUPAC(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)[C@H]1C(=O)NO.CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)[C@H]1C(=O)O.C[C@@H]1N(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)CCSC1(C)C.NO
InChIInChI=1S/C18H21N3O6S2.C18H20N2O6S2.C18H22N2O4S2.H3NO/c1-18(2)16(17(22)19-23)21(11-12-28-18)29(25,26)15-5-3-13(4-6-15)27-14-7-9-20(24)10-8-14;1-18(2)16(17(21)22)20(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19(23)10-8-14;1-14-18(2,3)25-13-12-20(14)26(22,23)17-6-4-15(5-7-17)24-16-8-10-19(21)11-9-16;1-2/h3-10,16,23H,11-12H2,1-2H3,(H,19,22);3-10,16H,11-12H2,1-2H3,(H,21,22);4-11,14H,12-13H2,1-3H3;2H,1H2/t2*16-;14-;/m000./s1
InChIKeyIIYSPXVIBGQWDO-FLCZRSTASA-N
MW1291.56 g/mol
LogP5.94
Rot. Bonds14

About (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine

(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine (PubChem CID 158713029) has the molecular formula C54H66N8O17S6 and a molecular weight of 1291.56 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
PubChem CID158713029
Molecular FormulaC54H66N8O17S6
Molecular Weight1291.56 g/mol
Exact Mass1290.29
IUPAC Name(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)[C@H]1C(=O)NO.CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)[C@H]1C(=O)O.C[C@@H]1N(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)CCSC1(C)C.NO
InChIInChI=1S/C18H21N3O6S2.C18H20N2O6S2.C18H22N2O4S2.H3NO/c1-18(2)16(17(22)19-23)21(11-12-28-18)29(25,26)15-5-3-13(4-6-15)27-14-7-9-20(24)10-8-14;1-18(2)16(17(21)22)20(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19(23)10-8-14;1-14-18(2,3)25-13-12-20(14)26(22,23)17-6-4-15(5-7-17)24-16-8-10-19(21)11-9-16;1-2/h3-10,16,23H,11-12H2,1-2H3,(H,19,22);3-10,16H,11-12H2,1-2H3,(H,21,22);4-11,14H,12-13H2,1-3H3;2H,1H2/t2*16-;14-;/m000./s1
InChIKeyIIYSPXVIBGQWDO-FLCZRSTASA-N
XLogP5.94
TPSA353.53 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.56
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine with MolForge

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Related Compounds

(3S)-4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 18659898
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
4-[4-(4-bromophenoxy)phenyl]sulfonyl-N-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 22592903
methyl (3S)-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 18345631
(6S)-N-hydroxy-7-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,4,7-oxathiazonane-6-carboxamide
CID 10716217
4-[4-[3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]but-2-ynyl-methylcarbamic acid
CID 87600462
6-[4-[(3S)-3-(hydroxycarbamoyl)-2,2-dimethylthiomorpholin-4-yl]sulfonylphenoxy]hex-4-ynylcarbamic acid
CID 87600183
(3S)-4-[4-(2-formylphenyl)phenyl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10203252
(4S)-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 15296581
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
(3S)-4-[4-[4-(hydroxymethyl)phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 10159194
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine?
The IUPAC name of (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine (CID 158713029) is (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine.
What is the SMILES notation for (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine?
The canonical SMILES for (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine is CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)[C@H]1C(=O)NO.CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)[C@H]1C(=O)O.C[C@@H]1N(S(=O)(=O)c2ccc(Oc3cc[n+]([O-])cc3)cc2)CCSC1(C)C.NO.
What is the InChIKey of (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine?
The InChIKey is IIYSPXVIBGQWDO-FLCZRSTASA-N. The full InChI is InChI=1S/C18H21N3O6S2.C18H20N2O6S2.C18H22N2O4S2.H3NO/c1-18(2)16(17(22)19-23)21(11-12-28-18)29(25,26)15-5-3-13(4-6-15)27-14-7-9-20(24)10-8-14;1-18(2)16(17(21)22)20(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19(23)10-8-14;1-14-18(2,3)25-13-12-20(14)26(22,23)17-6-4-15(5-7-17)24-16-8-10-19(21)11-9-16;1-2/h3-10,16,23H,11-12H2,1-2H3,(H,19,22);3-10,16H,11-12H2,1-2H3,(H,21,22);4-11,14H,12-13H2,1-3H3;2H,1H2/t2*16-;14-;/m000./s1.
What are the key properties of (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine?
(3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine has a molecular weight of 1291.56 g/mol, XLogP of 5.94, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxylic acid;(3S)-N-hydroxy-2,2-dimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine-3-carboxamide;hydroxylamine;(3S)-2,2,3-trimethyl-4-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]sulfonylthiomorpholine is sourced from PubChem (CID 158713029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).