2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide

C13H13F2NO3S2 — CID 105117623

IUPAC2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc(CO)cc(F)c1F
InChIInChI=1S/C13H13F2NO3S2/c1-8-6-20-7-10(8)4-16-21(18,19)12-3-9(5-17)2-11(14)13(12)15/h2-3,6-7,16-17H,4-5H2,1H3
InChIKeyPXUJKDAGPZTQMF-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.31
Rot. Bonds5

About 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide

2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide (PubChem CID 105117623) has the molecular formula C13H13F2NO3S2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
PubChem CID105117623
Molecular FormulaC13H13F2NO3S2
Molecular Weight333.38 g/mol
Exact Mass333.03
IUPAC Name2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc(CO)cc(F)c1F
InChIInChI=1S/C13H13F2NO3S2/c1-8-6-20-7-10(8)4-16-21(18,19)12-3-9(5-17)2-11(14)13(12)15/h2-3,6-7,16-17H,4-5H2,1H3
InChIKeyPXUJKDAGPZTQMF-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 106491931
3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 116792020
N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 105117635
2,6-dimethyl-4-(methylamino)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 107329045
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
CID 106002047
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
CID 105122394
3-chloro-4-(methylaminomethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 107091563
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145540
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 105117594
N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120214
N-(2,2-dimethylbutyl)-2,3-difluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466290

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide (CID 105117623) is 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide is Cc1cscc1CNS(=O)(=O)c1cc(CO)cc(F)c1F.
What is the InChIKey of 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The InChIKey is PXUJKDAGPZTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S2/c1-8-6-20-7-10(8)4-16-21(18,19)12-3-9(5-17)2-11(14)13(12)15/h2-3,6-7,16-17H,4-5H2,1H3.
What are the key properties of 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide has a molecular weight of 333.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 105117623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).