N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide

C15H21NO4S — CID 60844907

IUPACN-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-3-20-11-9-16-21(18,19)15-8-7-14(13(2)12-15)6-4-5-10-17/h7-8,12,16-17H,3,5,9-11H2,1-2H3
InChIKeyBKYHFIXSUXMLKM-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.04
Rot. Bonds7

About N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide

N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide (PubChem CID 60844907) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
PubChem CID60844907
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(C#CCCO)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-3-20-11-9-16-21(18,19)15-8-7-14(13(2)12-15)6-4-5-10-17/h7-8,12,16-17H,3,5,9-11H2,1-2H3
InChIKeyBKYHFIXSUXMLKM-UHFFFAOYSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 54926200
4-(4-hydroxybut-1-ynyl)-3-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 62410175
4-[4-(2-ethoxyethoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83134632
N-(2-ethoxyethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60844392
N-tert-butyl-4-(3-hydroxyprop-1-ynyl)-3-methylbenzenesulfonamide
CID 60822555
2-[2-[(3,4-dimethylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79457362
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide
CID 63246443
4-(3-hydroxyprop-1-ynyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824265
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-(aminomethyl)-N-(3-ethoxypropyl)-3-methylbenzenesulfonamide
CID 106919050
4-(2,4-dimethylphenyl)but-3-yn-1-ol
CID 60801281

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide (CID 60844907) is N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide is CCOCCNS(=O)(=O)c1ccc(C#CCCO)c(C)c1.
What is the InChIKey of N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide?
The InChIKey is BKYHFIXSUXMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-11-9-16-21(18,19)15-8-7-14(13(2)12-15)6-4-5-10-17/h7-8,12,16-17H,3,5,9-11H2,1-2H3.
What are the key properties of N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide?
N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 60844907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).