N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide

C14H19NO4S — CID 60981199

IUPACN-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCN(CCO)S(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C14H19NO4S/c1-2-15(9-11-17)20(18,19)14-8-5-7-13(12-14)6-3-4-10-16/h5,7-8,12,16-17H,2,4,9-11H2,1H3
InChIKeyDHRIIZKXCBOQSU-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.42
Rot. Bonds6

About N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide

N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 60981199) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID60981199
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCN(CCO)S(=O)(=O)c1cccc(C#CCCO)c1
InChIInChI=1S/C14H19NO4S/c1-2-15(9-11-17)20(18,19)14-8-5-7-13(12-14)6-3-4-10-16/h5,7-8,12,16-17H,2,4,9-11H2,1H3
InChIKeyDHRIIZKXCBOQSU-UHFFFAOYSA-N
XLogP0.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60844426
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 63700705
3-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61447399
3-(3-aminoprop-1-ynyl)-N-ethyl-N-propylbenzenesulfonamide
CID 54926868
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986921
3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79377246
N-butyl-N-ethyl-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822914
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide (CID 60981199) is N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide is CCN(CCO)S(=O)(=O)c1cccc(C#CCCO)c1.
What is the InChIKey of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is DHRIIZKXCBOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-15(9-11-17)20(18,19)14-8-5-7-13(12-14)6-3-4-10-16/h5,7-8,12,16-17H,2,4,9-11H2,1H3.
What are the key properties of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide?
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 297.38 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 60981199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).