N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide

C14H17NO3S — CID 11011363

IUPACN-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC#CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO3S/c1-3-10-15(11-4-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h3,6-9,16H,1,10-12H2,2H3
InChIKeyPPJMQJFLONUWOK-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.17
Rot. Bonds5

About N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide

N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 11011363) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID11011363
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC#CCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO3S/c1-3-10-15(11-4-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h3,6-9,16H,1,10-12H2,2H3
InChIKeyPPJMQJFLONUWOK-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-[3-(2-formylcyclopenten-1-yl)prop-2-ynyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 102106182
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 11011363) is N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC#CCO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is PPJMQJFLONUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-10-15(11-4-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h3,6-9,16H,1,10-12H2,2H3.
What are the key properties of N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 279.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 11011363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).