4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide

C14H19NO4S — CID 18357026

IUPAC4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C(C)CO)cc1
InChIInChI=1S/C14H19NO4S/c1-4-5-10-19-13-6-8-14(9-7-13)20(17,18)15(3)12(2)11-16/h6-9,12,16H,10-11H2,1-3H3
InChIKeyZRNXNAZFLOZETN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.09
Rot. Bonds6

About 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide

4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 18357026) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID18357026
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C(C)CO)cc1
InChIInChI=1S/C14H19NO4S/c1-4-5-10-19-13-6-8-14(9-7-13)20(17,18)15(3)12(2)11-16/h6-9,12,16H,10-11H2,1-3H3
InChIKeyZRNXNAZFLOZETN-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.09
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

3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-2-[4-[2-(methylamino)ethoxy]phenyl]acetamide
CID 22644781
N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
CID 87974894
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
2-[4-(3-aminopropoxy)phenyl]-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxyacetamide
CID 22644841
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide (CID 18357026) is 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide is CC#CCOc1ccc(S(=O)(=O)N(C)C(C)CO)cc1.
What is the InChIKey of 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is ZRNXNAZFLOZETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-5-10-19-13-6-8-14(9-7-13)20(17,18)15(3)12(2)11-16/h6-9,12,16H,10-11H2,1-3H3.
What are the key properties of 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide?
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 18357026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).