4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C20H21ClF2N2O4S — CID 69491282

IUPAC4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1cc(F)c(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H21ClF2N2O4S/c1-29-14-10-17(22)16(18(23)11-14)12-25(19-4-2-3-9-24-20(19)26)30(27,28)15-7-5-13(21)6-8-15/h5-8,10-11,19H,2-4,9,12H2,1H3,(H,24,26)
InChIKeyPTKGAONNGKPQFB-UHFFFAOYSA-N
MW458.91 g/mol
LogP3.49
Rot. Bonds6

About 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 69491282) has the molecular formula C20H21ClF2N2O4S and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID69491282
Molecular FormulaC20H21ClF2N2O4S
Molecular Weight458.91 g/mol
Exact Mass458.09
IUPAC Name4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESCOc1cc(F)c(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C20H21ClF2N2O4S/c1-29-14-10-17(22)16(18(23)11-14)12-25(19-4-2-3-9-24-20(19)26)30(27,28)15-7-5-13(21)6-8-15/h5-8,10-11,19H,2-4,9,12H2,1H3,(H,24,26)
InChIKeyPTKGAONNGKPQFB-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 11561265
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455060
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 69489407
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
CID 69489403
4-chloro-N-(5,5-difluoro-2-oxoazepan-3-yl)-N-[(2-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 68625318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 69491282) is 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is COc1cc(F)c(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is PTKGAONNGKPQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O4S/c1-29-14-10-17(22)16(18(23)11-14)12-25(19-4-2-3-9-24-20(19)26)30(27,28)15-7-5-13(21)6-8-15/h5-8,10-11,19H,2-4,9,12H2,1H3,(H,24,26).
What are the key properties of 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 458.91 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 69491282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).