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

C14H19NO3S — CID 60822755

IUPACN-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C14H19NO3S/c1-3-4-9-15-19(17,18)14-11-13(6-5-10-16)8-7-12(14)2/h7-8,11,15-16H,3-4,9-10H2,1-2H3
InChIKeyCHZPZJSLRFXHCD-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.42
Rot. Bonds5

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

N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide (PubChem CID 60822755) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
PubChem CID60822755
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C#CCO)ccc1C
InChIInChI=1S/C14H19NO3S/c1-3-4-9-15-19(17,18)14-11-13(6-5-10-16)8-7-12(14)2/h7-8,11,15-16H,3-4,9-10H2,1-2H3
InChIKeyCHZPZJSLRFXHCD-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
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)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
N-butyl-2-chloro-4-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823053
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63823824

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide (CID 60822755) is N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(C#CCO)ccc1C.
What is the InChIKey of N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
The InChIKey is CHZPZJSLRFXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-9-15-19(17,18)14-11-13(6-5-10-16)8-7-12(14)2/h7-8,11,15-16H,3-4,9-10H2,1-2H3.
What are the key properties of N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide?
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 60822755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).