N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide

C18H20F2N2O4S2 — CID 4996463

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N2O4S2/c19-14-8-9-18(17(20)12-14)27(23,24)21-15-6-5-7-16(13-15)28(25,26)22-10-3-1-2-4-11-22/h5-9,12-13,21H,1-4,10-11H2
InChIKeyIKUQQLSGEOZSQQ-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.33
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide (PubChem CID 4996463) has the molecular formula C18H20F2N2O4S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
PubChem CID4996463
Molecular FormulaC18H20F2N2O4S2
Molecular Weight430.50 g/mol
Exact Mass430.08
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H20F2N2O4S2/c19-14-8-9-18(17(20)12-14)27(23,24)21-15-6-5-7-16(13-15)28(25,26)22-10-3-1-2-4-11-22/h5-9,12-13,21H,1-4,10-11H2
InChIKeyIKUQQLSGEOZSQQ-UHFFFAOYSA-N
XLogP3.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
N-(3-piperidin-1-ylsulfonylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31064984
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 5072829
3,4-difluoro-N-(3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 22203318
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
CID 8015545
N-(3-piperidin-1-ylsulfonylphenyl)formamide
CID 168654481
2,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 78828374
2,4-difluoro-N-[3-oxo-3-(3-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 30668165
4-chloro-2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 26978979

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide (CID 4996463) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1F.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is IKUQQLSGEOZSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S2/c19-14-8-9-18(17(20)12-14)27(23,24)21-15-6-5-7-16(13-15)28(25,26)22-10-3-1-2-4-11-22/h5-9,12-13,21H,1-4,10-11H2.
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 430.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 4996463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).