N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide

C14H18ClNO4S — CID 81281029

IUPACN-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCCO
InChIInChI=1S/C14H18ClNO4S/c1-2-20-9-10-21(18,19)16-14-7-6-13(15)11-12(14)5-3-4-8-17/h6-7,11,16-17H,2,4,8-10H2,1H3
InChIKeyGHWVSUJYARYXIQ-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.85
Rot. Bonds7

About N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide

N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide (PubChem CID 81281029) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
PubChem CID81281029
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC NameN-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCCO
InChIInChI=1S/C14H18ClNO4S/c1-2-20-9-10-21(18,19)16-14-7-6-13(15)11-12(14)5-3-4-8-17/h6-7,11,16-17H,2,4,8-10H2,1H3
InChIKeyGHWVSUJYARYXIQ-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.85
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

2-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]ethanesulfonamide
CID 63246443
5-chloro-2-(2-ethoxyethylsulfonylamino)benzoic acid
CID 55174298
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 60814770
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxypropane-1-sulfonamide
CID 81280680
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 81280127
2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 65436088
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 81280257
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-(2-cyano-4-fluorophenyl)-2-ethoxyethanesulfonamide
CID 82016327

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide (CID 81281029) is N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)Nc1ccc(Cl)cc1C#CCCO.
What is the InChIKey of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide?
The InChIKey is GHWVSUJYARYXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-20-9-10-21(18,19)16-14-7-6-13(15)11-12(14)5-3-4-8-17/h6-7,11,16-17H,2,4,8-10H2,1H3.
What are the key properties of N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide?
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide has a molecular weight of 331.82 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 81281029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).