5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide

C16H23NO3S — CID 61428714

IUPAC5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N(C)CCC(C)C
InChIInChI=1S/C16H23NO3S/c1-13(2)9-10-17(4)21(19,20)16-12-15(6-5-11-18)8-7-14(16)3/h7-8,12-13,18H,9-11H2,1-4H3
InChIKeyMGPLTVJSIILFAC-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.01
Rot. Bonds5

About 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 61428714) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID61428714
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)N(C)CCC(C)C
InChIInChI=1S/C16H23NO3S/c1-13(2)9-10-17(4)21(19,20)16-12-15(6-5-11-18)8-7-14(16)3/h7-8,12-13,18H,9-11H2,1-4H3
InChIKeyMGPLTVJSIILFAC-UHFFFAOYSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
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
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 65310862
2-[ethyl-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]acetamide
CID 103103904
N-ethyl-5-(4-hydroxybut-1-ynyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 60845648
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide (CID 61428714) is 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)N(C)CCC(C)C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is MGPLTVJSIILFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13(2)9-10-17(4)21(19,20)16-12-15(6-5-11-18)8-7-14(16)3/h7-8,12-13,18H,9-11H2,1-4H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 61428714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).