4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C20H22BrFN2O4S — CID 11691584

IUPAC4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C20H22BrFN2O4S/c1-28-19-10-5-14(12-17(19)22)13-24(18-4-2-3-11-23-20(18)25)29(26,27)16-8-6-15(21)7-9-16/h5-10,12,18H,2-4,11,13H2,1H3,(H,23,25)
InChIKeyCJFMBFYXJRKYID-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.46
Rot. Bonds6

About 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 11691584) has the molecular formula C20H22BrFN2O4S and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID11691584
Molecular FormulaC20H22BrFN2O4S
Molecular Weight485.38 g/mol
Exact Mass484.05
IUPAC Name4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C20H22BrFN2O4S/c1-28-19-10-5-14(12-17(19)22)13-24(18-4-2-3-11-23-20(18)25)29(26,27)16-8-6-15(21)7-9-16/h5-10,12,18H,2-4,11,13H2,1H3,(H,23,25)
InChIKeyCJFMBFYXJRKYID-UHFFFAOYSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 11691584) is 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Br)cc2)cc1F.
What is the InChIKey of 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is CJFMBFYXJRKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O4S/c1-28-19-10-5-14(12-17(19)22)13-24(18-4-2-3-11-23-20(18)25)29(26,27)16-8-6-15(21)7-9-16/h5-10,12,18H,2-4,11,13H2,1H3,(H,23,25).
What are the key properties of 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 485.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11691584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).