N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide

C14H16ClNO4S — CID 81280588

IUPACN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1C#CCO)C1CCOCC1
InChIInChI=1S/C14H16ClNO4S/c15-12-3-4-14(11(10-12)2-1-7-17)16-21(18,19)13-5-8-20-9-6-13/h3-4,10,13,16-17H,5-9H2
InChIKeyPEFGEYDQROGIDI-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.60
Rot. Bonds3

About N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide

N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide (PubChem CID 81280588) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide
PubChem CID81280588
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC NameN-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1C#CCO)C1CCOCC1
InChIInChI=1S/C14H16ClNO4S/c15-12-3-4-14(11(10-12)2-1-7-17)16-21(18,19)13-5-8-20-9-6-13/h3-4,10,13,16-17H,5-9H2
InChIKeyPEFGEYDQROGIDI-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]oxane-4-sulfonamide
CID 62048459
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropane-1-sulfonamide
CID 81281301
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]oxolane-3-carboxamide
CID 81271078
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopropanecarboxamide
CID 81263993
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361499
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 81280632
N-(4-amino-2-fluorophenyl)oxane-4-sulfonamide
CID 62048974
N-[4-(3-hydroxyprop-1-ynyl)phenyl]cyclopropanesulfonamide
CID 64553499
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
4-chloro-N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]benzamide
CID 81260265
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843377

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide?
The IUPAC name of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide (CID 81280588) is N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide?
The canonical SMILES for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide is O=S(=O)(Nc1ccc(Cl)cc1C#CCO)C1CCOCC1.
What is the InChIKey of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide?
The InChIKey is PEFGEYDQROGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c15-12-3-4-14(11(10-12)2-1-7-17)16-21(18,19)13-5-8-20-9-6-13/h3-4,10,13,16-17H,5-9H2.
What are the key properties of N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide?
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide has a molecular weight of 329.81 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]oxane-4-sulfonamide is sourced from PubChem (CID 81280588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).