N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide

C14H19NO3S — CID 60822707

IUPACN-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C14H19NO3S/c1-11-7-8-12(6-5-9-16)10-13(11)19(17,18)15-14(2,3)4/h7-8,10,15-16H,9H2,1-4H3
InChIKeyJLXOBXHEXSIDRL-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.42
Rot. Bonds2

About N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide

N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide (PubChem CID 60822707) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
PubChem CID60822707
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C14H19NO3S/c1-11-7-8-12(6-5-9-16)10-13(11)19(17,18)15-14(2,3)4/h7-8,10,15-16H,9H2,1-4H3
InChIKeyJLXOBXHEXSIDRL-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylamino]ethyl carbamate
CID 83206040
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63823824
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103064479
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
CID 60845811
3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-yn-1-ol
CID 60824742
N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-N,2-dimethylbenzenesulfonamide
CID 54879954

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide (CID 60822707) is N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
The InChIKey is JLXOBXHEXSIDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-7-8-12(6-5-9-16)10-13(11)19(17,18)15-14(2,3)4/h7-8,10,15-16H,9H2,1-4H3.
What are the key properties of N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 60822707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).