N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide

C13H17NO5S2 — CID 63243013

IUPACN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1cccc(C#CCO)c1
InChIInChI=1S/C13H17NO5S2/c1-20(16,17)8-9-21(18,19)14-11-13-5-2-4-12(10-13)6-3-7-15/h2,4-5,10,14-15H,7-9,11H2,1H3
InChIKeyDYFWFRPQZYQLHT-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.51
Rot. Bonds6

About N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide

N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide (PubChem CID 63243013) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
PubChem CID63243013
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1cccc(C#CCO)c1
InChIInChI=1S/C13H17NO5S2/c1-20(16,17)8-9-21(18,19)14-11-13-5-2-4-12(10-13)6-3-7-15/h2,4-5,10,14-15H,7-9,11H2,1H3
InChIKeyDYFWFRPQZYQLHT-UHFFFAOYSA-N
XLogP-0.51
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide (CID 63243013) is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NCc1cccc(C#CCO)c1.
What is the InChIKey of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is DYFWFRPQZYQLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-20(16,17)8-9-21(18,19)14-11-13-5-2-4-12(10-13)6-3-7-15/h2,4-5,10,14-15H,7-9,11H2,1H3.
What are the key properties of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide?
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 331.42 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63243013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).