methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate

C19H25NO5S2 — CID 57123135

IUPACmethyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)N2CC(C)SC(C)(C)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H25NO5S2/c1-6-7-12-25-15-8-10-16(11-9-15)27(22,23)20-13-14(2)26-19(3,4)17(20)18(21)24-5/h8-11,14,17H,12-13H2,1-5H3/t14?,17-/m0/s1
InChIKeyVITRCUCAOFDEKF-JRZJBTRGSA-N
MW411.55 g/mol
LogP2.53
Rot. Bonds5

About methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate

methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate (PubChem CID 57123135) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
PubChem CID57123135
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Namemethyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate
SMILESCC#CCOc1ccc(S(=O)(=O)N2CC(C)SC(C)(C)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C19H25NO5S2/c1-6-7-12-25-15-8-10-16(11-9-15)27(22,23)20-13-14(2)26-19(3,4)17(20)18(21)24-5/h8-11,14,17H,12-13H2,1-5H3/t14?,17-/m0/s1
InChIKeyVITRCUCAOFDEKF-JRZJBTRGSA-N
XLogP2.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S,5S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-2,2,5-trimethylthiomorpholine-3-carboxamide
CID 57093799
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618
(2R,3S,4S,5S)-1-(4-but-2-ynoxyphenyl)sulfonyl-N,4,5-trihydroxy-3-methoxypiperidine-2-carboxamide
CID 58612346
methyl (2S,3R,6S)-2,6-dimethyl-4-(4-pent-2-ynoxyphenyl)sulfonylmorpholine-3-carboxylate
CID 12016687
(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
methyl 1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 12016497
(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
2,2,6-trimethyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylmorpholine-3-carboxylic acid
CID 22464311
4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
CID 22464316
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate?
The IUPAC name of methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate (CID 57123135) is methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate is CC#CCOc1ccc(S(=O)(=O)N2CC(C)SC(C)(C)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate?
The InChIKey is VITRCUCAOFDEKF-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-6-7-12-25-15-8-10-16(11-9-15)27(22,23)20-13-14(2)26-19(3,4)17(20)18(21)24-5/h8-11,14,17H,12-13H2,1-5H3/t14?,17-/m0/s1.
What are the key properties of methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate?
methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2,6-trimethylthiomorpholine-3-carboxylate is sourced from PubChem (CID 57123135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).