methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate

C14H19NO4S2 — CID 8778104

IUPACmethyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C)ccc2C)CCS1
InChIInChI=1S/C14H19NO4S2/c1-10-4-5-11(2)13(8-10)21(17,18)15-6-7-20-12(9-15)14(16)19-3/h4-5,8,12H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyDDQVLGQFACRGPE-LBPRGKRZSA-N
MW329.44 g/mol
LogP1.58
Rot. Bonds3

About methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate

methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate (PubChem CID 8778104) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate
PubChem CID8778104
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Namemethyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C)ccc2C)CCS1
InChIInChI=1S/C14H19NO4S2/c1-10-4-5-11(2)13(8-10)21(17,18)15-6-7-20-12(9-15)14(16)19-3/h4-5,8,12H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyDDQVLGQFACRGPE-LBPRGKRZSA-N
XLogP1.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-4-(2-bromophenyl)sulfonylthiomorpholine-2-carboxylate
CID 8778057
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
methyl (2S)-4-(4-chloro-3-nitrophenyl)sulfonylthiomorpholine-2-carboxylate
CID 8778004
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138
[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 49457529
(3R)-N-benzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779953
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propan-2-ylpiperidine-3-carboxamide
CID 100779917
1-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 133254889
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 100780110
1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate (CID 8778104) is methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2cc(C)ccc2C)CCS1.
What is the InChIKey of methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate?
The InChIKey is DDQVLGQFACRGPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-10-4-5-11(2)13(8-10)21(17,18)15-6-7-20-12(9-15)14(16)19-3/h4-5,8,12H,6-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate?
methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2,5-dimethylphenyl)sulfonylthiomorpholine-2-carboxylate is sourced from PubChem (CID 8778104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).