5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide

C18H24FN3O5S2 — CID 55828293

IUPAC5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H24FN3O5S2/c1-20(2)29(25,26)18-9-6-16(27-18)14-21-10-3-11-22(13-12-21)28(23,24)17-7-4-15(19)5-8-17/h4-9H,3,10-14H2,1-2H3
InChIKeyXOISJWNCKSRSAY-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.57
Rot. Bonds6

About 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide

5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide (PubChem CID 55828293) has the molecular formula C18H24FN3O5S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide
PubChem CID55828293
Molecular FormulaC18H24FN3O5S2
Molecular Weight445.54 g/mol
Exact Mass445.11
IUPAC Name5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C18H24FN3O5S2/c1-20(2)29(25,26)18-9-6-16(27-18)14-21-10-3-11-22(13-12-21)28(23,24)17-7-4-15(19)5-8-17/h4-9H,3,10-14H2,1-2H3
InChIKeyXOISJWNCKSRSAY-UHFFFAOYSA-N
XLogP1.57
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide with MolForge

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Related Compounds

5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide
CID 55731165
5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide
CID 110899350
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
5-[(4,6-difluoro-2,3-dihydroindol-1-yl)methyl]-N,N-dimethylfuran-2-sulfonamide
CID 86776822
5-methyl-3-[[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 47038783
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
1-propan-2-yl-4-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]piperazine
CID 86993095
1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 3743915
methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]furan-3-carboxylate
CID 31688122
4-(4-ethylpiperazin-1-yl)sulfonyl-N,N-dimethylbenzenesulfonamide
CID 1168552
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 43816589
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide?
The IUPAC name of 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide (CID 55828293) is 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide?
The canonical SMILES for 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide is CN(C)S(=O)(=O)c1ccc(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide?
The InChIKey is XOISJWNCKSRSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O5S2/c1-20(2)29(25,26)18-9-6-16(27-18)14-21-10-3-11-22(13-12-21)28(23,24)17-7-4-15(19)5-8-17/h4-9H,3,10-14H2,1-2H3.
What are the key properties of 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide?
5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide has a molecular weight of 445.54 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-N,N-dimethylfuran-2-sulfonamide is sourced from PubChem (CID 55828293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).