methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate

C19H25NO6S — CID 12016687

IUPACmethyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
SMILESCCC#CCOc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H25NO6S/c1-5-6-7-12-25-16-8-10-17(11-9-16)27(22,23)20-13-14(2)26-15(3)18(20)19(21)24-4/h8-11,14-15,18H,5,12-13H2,1-4H3/t14-,15-,18+/m0/s1
InChIKeyKMSGKEAQXCECCF-RLFYNMQTSA-N
MW395.48 g/mol
LogP1.82
Rot. Bonds5

About methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate

methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate (PubChem CID 12016687) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
PubChem CID12016687
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Namemethyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
SMILESCCC#CCOc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H25NO6S/c1-5-6-7-12-25-16-8-10-17(11-9-16)27(22,23)20-13-14(2)26-15(3)18(20)19(21)24-4/h8-11,14-15,18H,5,12-13H2,1-4H3/t14-,15-,18+/m0/s1
InChIKeyKMSGKEAQXCECCF-RLFYNMQTSA-N
XLogP1.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
CID 57123135
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid
CID 22464286
methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612969
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
CID 22464316
2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
CID 22464311
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
(3aS,4R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58612330
[(2S,3R,6S)-2,6-dimethyl-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonylmorpholin-3-yl] N-hydroxycarbamate
CID 87961795
(3aS,6R,7S,7aS)-5-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide
CID 58612347
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate?
The IUPAC name of methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate (CID 12016687) is methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate?
The canonical SMILES for methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate is CCC#CCOc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate?
The InChIKey is KMSGKEAQXCECCF-RLFYNMQTSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-5-6-7-12-25-16-8-10-17(11-9-16)27(22,23)20-13-14(2)26-15(3)18(20)19(21)24-4/h8-11,14-15,18H,5,12-13H2,1-4H3/t14-,15-,18+/m0/s1.
What are the key properties of methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate?
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate is sourced from PubChem (CID 12016687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).