3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol

C14H17NO4S — CID 60822863

IUPAC3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)c(C#CCO)c1
InChIInChI=1S/C14H17NO4S/c1-12-4-5-14(13(11-12)3-2-8-16)20(17,18)15-6-9-19-10-7-15/h4-5,11,16H,6-10H2,1H3
InChIKeyJFBRIYGDKPSTJQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.36
Rot. Bonds2

About 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol

3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol (PubChem CID 60822863) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
PubChem CID60822863
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)c(C#CCO)c1
InChIInChI=1S/C14H17NO4S/c1-12-4-5-14(13(11-12)3-2-8-16)20(17,18)15-6-9-19-10-7-15/h4-5,11,16H,6-10H2,1H3
InChIKeyJFBRIYGDKPSTJQ-UHFFFAOYSA-N
XLogP0.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylmorpholine
CID 91759027
3-(2,4-dimethylphenyl)sulfonyl-1,3-oxazolidine
CID 110740045
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-[4-(2-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 32681569
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-4-sulfonamide
CID 60813412
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
3-[2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 60844241
N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 64598283
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277
N-[2-[[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]ethyl]acetamide
CID 60844582
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol (CID 60822863) is 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol is Cc1ccc(S(=O)(=O)N2CCOCC2)c(C#CCO)c1.
What is the InChIKey of 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
The InChIKey is JFBRIYGDKPSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-12-4-5-14(13(11-12)3-2-8-16)20(17,18)15-6-9-19-10-7-15/h4-5,11,16H,6-10H2,1H3.
What are the key properties of 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol?
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol has a molecular weight of 295.36 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 60822863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).