(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol

C17H23NO8S — CID 20840402

IUPAC(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol
SMILESCS(=O)(=O)c1ccc(C(O)CN2CCOCC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19NO4S.C4H4O4/c1-19(16,17)12-4-2-11(3-5-12)13(15)10-14-6-8-18-9-7-14;5-3(6)1-2-4(7)8/h2-5,13,15H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLDBZQKUWGRNACT-BTJKTKAUSA-N
MW401.44 g/mol
LogP0.17
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol

(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol (PubChem CID 20840402) has the molecular formula C17H23NO8S and a molecular weight of 401.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol
PubChem CID20840402
Molecular FormulaC17H23NO8S
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC Name(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol
SMILESCS(=O)(=O)c1ccc(C(O)CN2CCOCC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19NO4S.C4H4O4/c1-19(16,17)12-4-2-11(3-5-12)13(15)10-14-6-8-18-9-7-14;5-3(6)1-2-4(7)8/h2-5,13,15H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyLDBZQKUWGRNACT-BTJKTKAUSA-N
XLogP0.17
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylpropyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanol
CID 110897310
1-(4-fluorophenyl)-2-morpholin-4-ylethanol
CID 3678809
N-[4-(1-hydroxy-2-morpholin-4-ylethyl)phenyl]formamide
CID 168654163
3-[4-[4-[(1S)-1-hydroxy-2-morpholin-4-ylethyl]phenyl]phenyl]propanoic acid
CID 125445930
(1R)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylsulfonylphenyl)ethanol
CID 94178969
(2S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 95322239
(2R)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 95322241
1-(4-cyclopentylphenyl)-2-morpholin-4-ylethanol
CID 3070078
(1R)-1-(4-cyclopentylphenyl)-2-morpholin-4-ylethanol
CID 1229946
4-(1-hydroxy-2-morpholin-4-ylethyl)benzonitrile
CID 43288546
2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 56827835
1-[4-(5-methylfuran-2-yl)phenyl]-2-morpholin-4-ylethanol
CID 45250649

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol?
The IUPAC name of (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol (CID 20840402) is (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol is CS(=O)(=O)c1ccc(C(O)CN2CCOCC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol?
The InChIKey is LDBZQKUWGRNACT-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H19NO4S.C4H4O4/c1-19(16,17)12-4-2-11(3-5-12)13(15)10-14-6-8-18-9-7-14;5-3(6)1-2-4(7)8/h2-5,13,15H,6-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol?
(Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol has a molecular weight of 401.44 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(4-methylsulfonylphenyl)-2-morpholin-4-ylethanol is sourced from PubChem (CID 20840402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).