2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide

C15H21NO4S — CID 63246443

IUPAC2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1cc(C#CCCO)ccc1C
InChIInChI=1S/C15H21NO4S/c1-3-20-10-11-21(18,19)16-15-12-14(6-4-5-9-17)8-7-13(15)2/h7-8,12,16-17H,3,5,9-11H2,1-2H3
InChIKeyQAIHRSFYCHCKSL-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.51
Rot. Bonds7

About 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide

2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide (PubChem CID 63246443) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide
PubChem CID63246443
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1cc(C#CCCO)ccc1C
InChIInChI=1S/C15H21NO4S/c1-3-20-10-11-21(18,19)16-15-12-14(6-4-5-9-17)8-7-13(15)2/h7-8,12,16-17H,3,5,9-11H2,1-2H3
InChIKeyQAIHRSFYCHCKSL-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
CID 81281029
methyl 2-[[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfamoyl]acetate
CID 61456845
N-(2-amino-4,5-dimethylphenyl)-2-ethoxyethanesulfonamide
CID 55173913
1-cyclopropyl-N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]methanesulfonamide
CID 64989273
4-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]but-3-yn-1-ol
CID 114816406
N-(5-amino-2,4-dimethylphenyl)-2-ethoxyethanesulfonamide
CID 104757246
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]pentanamide
CID 60803025
N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021843
N-(2-ethoxyethyl)-4-(4-hydroxybut-1-ynyl)-3-methylbenzenesulfonamide
CID 60844907
4-[4-chloro-3-(ethylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114811918
N-(5-cyano-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594122
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide?
The IUPAC name of 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide (CID 63246443) is 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide.
What is the SMILES notation for 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide?
The canonical SMILES for 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide is CCOCCS(=O)(=O)Nc1cc(C#CCCO)ccc1C.
What is the InChIKey of 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide?
The InChIKey is QAIHRSFYCHCKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-10-11-21(18,19)16-15-12-14(6-4-5-9-17)8-7-13(15)2/h7-8,12,16-17H,3,5,9-11H2,1-2H3.
What are the key properties of 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide?
2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide has a molecular weight of 311.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide is sourced from PubChem (CID 63246443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).