N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide

C13H15F2NO4S — CID 115408389

IUPACN-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C#CCCO)cc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C13H15F2NO4S/c1-20-11-6-5-10(4-2-3-7-17)8-12(11)21(18,19)16-9-13(14)15/h5-6,8,13,16-17H,3,7,9H2,1H3
InChIKeyMNBGKJDOPILFMX-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.97
Rot. Bonds6

About N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide

N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide (PubChem CID 115408389) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
PubChem CID115408389
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC NameN-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C#CCCO)cc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C13H15F2NO4S/c1-20-11-6-5-10(4-2-3-7-17)8-12(11)21(18,19)16-9-13(14)15/h5-6,8,13,16-17H,3,7,9H2,1H3
InChIKeyMNBGKJDOPILFMX-UHFFFAOYSA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.97
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

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
N-cyclopropyl-5-(4-hydroxybut-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844420
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 60822877
4-amino-N-(2,2-difluoroethyl)-2-methoxybenzenesulfonamide
CID 113303531
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-2-methoxybenzenesulfonamide
CID 103836787
N-(2,3-dihydroxypropyl)-2,5-dimethoxybenzenesulfonamide
CID 66175426
N-(2,2-difluoroethyl)-2,4-difluoro-6-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 115408387

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide (CID 115408389) is N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide is COc1ccc(C#CCCO)cc1S(=O)(=O)NCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide?
The InChIKey is MNBGKJDOPILFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-20-11-6-5-10(4-2-3-7-17)8-12(11)21(18,19)16-9-13(14)15/h5-6,8,13,16-17H,3,7,9H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide?
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide has a molecular weight of 319.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 115408389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).