N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

C14H17NO3S — CID 24754648

IUPACN-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESC=CCCN(C#CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO3S/c1-3-4-10-15(11-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h3,6-9,16H,1,4,10,12H2,2H3
InChIKeyXILDNDOARVAFAW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.52
Rot. Bonds5

About N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (PubChem CID 24754648) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
PubChem CID24754648
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESC=CCCN(C#CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO3S/c1-3-4-10-15(11-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h3,6-9,16H,1,4,10,12H2,2H3
InChIKeyXILDNDOARVAFAW-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (CID 24754648) is N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is C=CCCN(C#CCO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The InChIKey is XILDNDOARVAFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-4-10-15(11-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h3,6-9,16H,1,4,10,12H2,2H3.
What are the key properties of N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 24754648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).