N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide

C14H19NO3S — CID 63687336

IUPACN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)C(C)(C)C)cc1C#CCO
InChIInChI=1S/C14H19NO3S/c1-11-7-8-13(10-12(11)6-5-9-16)15-19(17,18)14(2,3)4/h7-8,10,15-16H,9H2,1-4H3
InChIKeyXATUHBMLJJOIFD-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.88
Rot. Bonds2

About N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide (PubChem CID 63687336) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
PubChem CID63687336
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)C(C)(C)C)cc1C#CCO
InChIInChI=1S/C14H19NO3S/c1-11-7-8-13(10-12(11)6-5-9-16)15-19(17,18)14(2,3)4/h7-8,10,15-16H,9H2,1-4H3
InChIKeyXATUHBMLJJOIFD-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.88
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

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
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
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232619
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 104781063
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopentanesulfonamide
CID 105361521
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 62374468
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylcyclopropane-1-carboxamide
CID 63333986

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide (CID 63687336) is N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide is Cc1ccc(NS(=O)(=O)C(C)(C)C)cc1C#CCO.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is XATUHBMLJJOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-7-8-13(10-12(11)6-5-9-16)15-19(17,18)14(2,3)4/h7-8,10,15-16H,9H2,1-4H3.
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide?
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.88, 2 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]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 63687336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).