N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide

C14H19NO3S — CID 60822555

IUPACN-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)ccc1C#CCO
InChIInChI=1S/C14H19NO3S/c1-11-10-13(8-7-12(11)6-5-9-16)19(17,18)15-14(2,3)4/h7-8,10,15-16H,9H2,1-4H3
InChIKeyFAVOMUCFWZYQOB-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.42
Rot. Bonds2

About N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide

N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide (PubChem CID 60822555) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
PubChem CID60822555
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)ccc1C#CCO
InChIInChI=1S/C14H19NO3S/c1-11-10-13(8-7-12(11)6-5-9-16)19(17,18)15-14(2,3)4/h7-8,10,15-16H,9H2,1-4H3
InChIKeyFAVOMUCFWZYQOB-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

4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015386
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845622
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
4-cyano-N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106919854
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957
3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
CID 114812018
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
N-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide
CID 161132732

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide (CID 60822555) is N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1C#CCO.
What is the InChIKey of N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide?
The InChIKey is FAVOMUCFWZYQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-10-13(8-7-12(11)6-5-9-16)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-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide?
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-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-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 60822555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).