N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide

C13H19NO3S2 — CID 155003751

IUPACN-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide
SMILESCS(C)(C)C#Cc1ccc(S(=O)(=O)NCCO)cc1
InChIInChI=1S/C13H19NO3S2/c1-18(2,3)11-8-12-4-6-13(7-5-12)19(16,17)14-9-10-15/h4-7,14-15H,9-10H2,1-3H3
InChIKeyMEGISOMIKGYDGZ-UHFFFAOYSA-N
MW301.43 g/mol
LogP0.96
Rot. Bonds4

About N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide

N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide (PubChem CID 155003751) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide
PubChem CID155003751
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC NameN-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide
SMILESCS(C)(C)C#Cc1ccc(S(=O)(=O)NCCO)cc1
InChIInChI=1S/C13H19NO3S2/c1-18(2,3)11-8-12-4-6-13(7-5-12)19(16,17)14-9-10-15/h4-7,14-15H,9-10H2,1-3H3
InChIKeyMEGISOMIKGYDGZ-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 50.96
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

4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 60824098
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
4-[[4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863260
4-N-(3-hydroxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 43501515
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 103834805
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
3-amino-4-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345879
2-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N,N-dimethylacetamide
CID 60824309
4-chloro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 25049689
N-(2-hydroxyethyl)-4-(5-hydroxy-2-methoxyphenyl)benzenesulfonamide
CID 166288259
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide (CID 155003751) is N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide is CS(C)(C)C#Cc1ccc(S(=O)(=O)NCCO)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide?
The InChIKey is MEGISOMIKGYDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-18(2,3)11-8-12-4-6-13(7-5-12)19(16,17)14-9-10-15/h4-7,14-15H,9-10H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide?
N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenesulfonamide is sourced from PubChem (CID 155003751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).