N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide

C13H17NO4S — CID 54879955

IUPACN-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCO)c(C#CCO)c1
InChIInChI=1S/C13H17NO4S/c1-11-5-6-13(12(10-11)4-3-8-15)19(17,18)14(2)7-9-16/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyBYMPVLUZGRDTRM-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.05
Rot. Bonds4

About N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide

N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 54879955) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
PubChem CID54879955
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCO)c(C#CCO)c1
InChIInChI=1S/C13H17NO4S/c1-11-5-6-13(12(10-11)4-3-8-15)19(17,18)14(2)7-9-16/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyBYMPVLUZGRDTRM-UHFFFAOYSA-N
XLogP-0.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.05
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,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60822605
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
2-bromo-N-(2-hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 60962319
2-[ethyl-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]acetamide
CID 103103895
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 60845472
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986221
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-methylbenzenesulfonamide
CID 60961983
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823324
2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 60844468
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide (CID 54879955) is N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCO)c(C#CCO)c1.
What is the InChIKey of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is BYMPVLUZGRDTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-11-5-6-13(12(10-11)4-3-8-15)19(17,18)14(2)7-9-16/h5-6,10,15-16H,7-9H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide?
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 283.35 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 54879955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).