N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide

C21H21F5N2O4S — CID 11504143

IUPACN-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(F)c1F
InChIInChI=1S/C21H21F5N2O4S/c1-32-17-10-5-13(18(22)19(17)23)12-28(16-4-2-3-11-27-20(16)29)33(30,31)15-8-6-14(7-9-15)21(24,25)26/h5-10,16H,2-4,11-12H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyIJYSNGOXIOCSKZ-MRXNPFEDSA-N
MW492.47 g/mol
LogP3.85
Rot. Bonds6

About N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide

N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11504143) has the molecular formula C21H21F5N2O4S and a molecular weight of 492.47 g/mol. Its IUPAC name is N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11504143
Molecular FormulaC21H21F5N2O4S
Molecular Weight492.47 g/mol
Exact Mass492.11
IUPAC NameN-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(F)c1F
InChIInChI=1S/C21H21F5N2O4S/c1-32-17-10-5-13(18(22)19(17)23)12-28(16-4-2-3-11-27-20(16)29)33(30,31)15-8-6-14(7-9-15)21(24,25)26/h5-10,16H,2-4,11-12H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyIJYSNGOXIOCSKZ-MRXNPFEDSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11691584
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455060
4-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 11561265
N-[(3,4-dimethoxyphenyl)methyl]-3,4-difluoro-N-(2-oxoazepan-3-yl)benzenesulfonamide;N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylbutan-2-yl)-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 162198980
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenylbenzenesulfonamide
CID 11202740
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)-4-phenoxybenzenesulfonamide
CID 11237553
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
CID 11420739
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11155557
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 11504143) is N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(F)c1F.
What is the InChIKey of N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IJYSNGOXIOCSKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F5N2O4S/c1-32-17-10-5-13(18(22)19(17)23)12-28(16-4-2-3-11-27-20(16)29)33(30,31)15-8-6-14(7-9-15)21(24,25)26/h5-10,16H,2-4,11-12H2,1H3,(H,27,29)/t16-/m1/s1.
What are the key properties of N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 492.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11504143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).