N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide

C16H23NO3S — CID 60845472

IUPACN-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(C)cc1C#CCCO
InChIInChI=1S/C16H23NO3S/c1-5-14(3)17(4)21(19,20)16-10-9-13(2)12-15(16)8-6-7-11-18/h9-10,12,14,18H,5,7,11H2,1-4H3
InChIKeyRBIWSLPELWNTBT-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.15
Rot. Bonds5

About N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide

N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 60845472) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
PubChem CID60845472
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc(C)cc1C#CCCO
InChIInChI=1S/C16H23NO3S/c1-5-14(3)17(4)21(19,20)16-10-9-13(2)12-15(16)8-6-7-11-18/h9-10,12,14,18H,5,7,11H2,1-4H3
InChIKeyRBIWSLPELWNTBT-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60845298
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
2-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-ethyl-4-methylbenzenesulfonamide
CID 60845550
2-(3-aminoprop-1-ynyl)-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 60844468
N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60822605
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 60823191
4-[5-methyl-2-(3-methylpyrrolidin-1-yl)sulfonylphenyl]but-3-yn-1-ol
CID 61224685
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
2-[ethyl-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]acetamide
CID 103103895
2-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 60846237
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide (CID 60845472) is N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide is CCC(C)N(C)S(=O)(=O)c1ccc(C)cc1C#CCCO.
What is the InChIKey of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is RBIWSLPELWNTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-14(3)17(4)21(19,20)16-10-9-13(2)12-15(16)8-6-7-11-18/h9-10,12,14,18H,5,7,11H2,1-4H3.
What are the key properties of N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide?
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 60845472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).