N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide

C13H18F2N2O2S — CID 107173137

IUPACN-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O2S/c1-17(10-4-3-8-16-9-7-10)20(18,19)13-11(14)5-2-6-12(13)15/h2,5-6,10,16H,3-4,7-9H2,1H3
InChIKeyQOFXOLGNPYOTMQ-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.73
Rot. Bonds3

About N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide

N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide (PubChem CID 107173137) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide
PubChem CID107173137
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC NameN-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H18F2N2O2S/c1-17(10-4-3-8-16-9-7-10)20(18,19)13-11(14)5-2-6-12(13)15/h2,5-6,10,16H,3-4,7-9H2,1H3
InChIKeyQOFXOLGNPYOTMQ-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63642307
3-fluoro-N,2-dimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965604
2,6-difluoro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 5184703
N-(azepan-4-yl)-N,2,4,6-tetramethylbenzenesulfonamide
CID 107173016
N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
2,6-difluoro-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 106630731
4-fluoro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606910
2-chloro-6-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 120712673
N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
CID 107172943
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
N-(azepan-4-yl)-2-fluoro-6-methoxy-N-methylbenzamide
CID 107172410
2,6-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978751

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide (CID 107173137) is N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide is CN(C1CCCNCC1)S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide?
The InChIKey is QOFXOLGNPYOTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-17(10-4-3-8-16-9-7-10)20(18,19)13-11(14)5-2-6-12(13)15/h2,5-6,10,16H,3-4,7-9H2,1H3.
What are the key properties of N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide?
N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide has a molecular weight of 304.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-2,6-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 107173137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).