N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide

C12H15NO3S — CID 54922638

IUPACN-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C12H15NO3S/c1-2-17(15,16)13-12-8-6-11(7-9-12)5-3-4-10-14/h6-9,13-14H,2,4,10H2,1H3
InChIKeyGFOHDSBGNHWTJH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.18
Rot. Bonds4

About N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide

N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide (PubChem CID 54922638) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
PubChem CID54922638
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C#CCCO)cc1
InChIInChI=1S/C12H15NO3S/c1-2-17(15,16)13-12-8-6-11(7-9-12)5-3-4-10-14/h6-9,13-14H,2,4,10H2,1H3
InChIKeyGFOHDSBGNHWTJH-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.18
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-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465638
ethyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465640
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]ethanesulfonamide
CID 102821679
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415474
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
1-cyclopropyl-N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]methanesulfonamide
CID 64989407

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide (CID 54922638) is N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C#CCCO)cc1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
The InChIKey is GFOHDSBGNHWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-17(15,16)13-12-8-6-11(7-9-12)5-3-4-10-14/h6-9,13-14H,2,4,10H2,1H3.
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide?
N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 54922638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).