N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide

C13H17NO4S — CID 54879954

IUPACN-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C13H17NO4S/c1-11-5-6-12(4-3-8-15)10-13(11)19(17,18)14(2)7-9-16/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyBRPHLDWOVXGTTH-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.05
Rot. Bonds4

About N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide

N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide (PubChem CID 54879954) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
PubChem CID54879954
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C13H17NO4S/c1-11-5-6-12(4-3-8-15)10-13(11)19(17,18)14(2)7-9-16/h5-6,10,15-16H,7-9H2,1-2H3
InChIKeyBRPHLDWOVXGTTH-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

5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428714
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60824779
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 60824774
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]acetamide
CID 103103904
4-cyano-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 103833705
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
N-butyl-2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 60822912
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide (CID 54879954) is N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)N(C)CCO.
What is the InChIKey of N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide?
The InChIKey is BRPHLDWOVXGTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-11-5-6-12(4-3-8-15)10-13(11)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)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide?
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-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)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 54879954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).