N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide

C13H17NO3S — CID 63333882

IUPACN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C)c(C#CCO)c1
InChIInChI=1S/C13H17NO3S/c1-3-9-18(16,17)14-13-7-6-11(2)12(10-13)5-4-8-15/h6-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyPWSWJJDFOHHVGW-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.49
Rot. Bonds4

About N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide (PubChem CID 63333882) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
PubChem CID63333882
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(C)c(C#CCO)c1
InChIInChI=1S/C13H17NO3S/c1-3-9-18(16,17)14-13-7-6-11(2)12(10-13)5-4-8-15/h6-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyPWSWJJDFOHHVGW-UHFFFAOYSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.49
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

ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 63334556
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
CID 63334192
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82842279
2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 65436088

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide (CID 63333882) is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(C)c(C#CCO)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide?
The InChIKey is PWSWJJDFOHHVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-9-18(16,17)14-13-7-6-11(2)12(10-13)5-4-8-15/h6-7,10,14-15H,3,8-9H2,1-2H3.
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide?
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide is sourced from PubChem (CID 63333882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).