N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide

C16H15NO3S — CID 60813404

IUPACN-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#CCO)cc1
InChIInChI=1S/C16H15NO3S/c1-13-8-10-15(11-9-13)21(19,20)17-16-7-3-2-5-14(16)6-4-12-18/h2-3,5,7-11,17-18H,12H2,1H3
InChIKeyRTKNWISCAHGBKN-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.14
Rot. Bonds3

About N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide

N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 60813404) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID60813404
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#CCO)cc1
InChIInChI=1S/C16H15NO3S/c1-13-8-10-15(11-9-13)21(19,20)17-16-7-3-2-5-14(16)6-4-12-18/h2-3,5,7-11,17-18H,12H2,1H3
InChIKeyRTKNWISCAHGBKN-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(4-methylphenyl)sulfonylamino]phenyl]pent-4-ynyl 4-methylbenzenesulfonate
CID 11352175
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232619
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 132505957
5-ethyl-N-[2-(3-hydroxyprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 61454327
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
3-[2-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816371
N-[2-(2-hydroxyethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169372164
methyl 2-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458959
N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
CID 169225924
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide (CID 60813404) is N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C#CCO)cc1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is RTKNWISCAHGBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-13-8-10-15(11-9-13)21(19,20)17-16-7-3-2-5-14(16)6-4-12-18/h2-3,5,7-11,17-18H,12H2,1H3.
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide?
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 60813404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).