N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide

C15H21NO3S — CID 60814770

IUPACN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C)cc1C#CCCO
InChIInChI=1S/C15H21NO3S/c1-3-4-11-20(18,19)16-15-9-8-13(2)12-14(15)7-5-6-10-17/h8-9,12,16-17H,3-4,6,10-11H2,1-2H3
InChIKeyRQYHYWCGAIZMHB-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.27
Rot. Bonds6

About N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide

N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide (PubChem CID 60814770) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
PubChem CID60814770
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C)cc1C#CCCO
InChIInChI=1S/C15H21NO3S/c1-3-4-11-20(18,19)16-15-9-8-13(2)12-14(15)7-5-6-10-17/h8-9,12,16-17H,3-4,6,10-11H2,1-2H3
InChIKeyRQYHYWCGAIZMHB-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.27
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

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
1-cyano-N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]methanesulfonamide
CID 82767208
1-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-propylurea
CID 60815059
2-hex-1-ynyl-N,4-dimethylaniline
CID 135086230
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-2,2-dimethylpropanamide
CID 55025099
2-ethoxy-N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]acetamide
CID 60803704
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802849
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]pyrimidine-5-carboxamide
CID 102922406
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide (CID 60814770) is N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(C)cc1C#CCCO.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
The InChIKey is RQYHYWCGAIZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-4-11-20(18,19)16-15-9-8-13(2)12-14(15)7-5-6-10-17/h8-9,12,16-17H,3-4,6,10-11H2,1-2H3.
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide?
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide has a molecular weight of 295.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide is sourced from PubChem (CID 60814770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).