4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C20H21ClF2N2O3S — CID 11583070

IUPAC4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(C(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClF2N2O3S/c21-16-8-10-17(11-9-16)29(27,28)25(18-3-1-2-12-24-20(18)26)13-14-4-6-15(7-5-14)19(22)23/h4-11,18-19H,1-3,12-13H2,(H,24,26)
InChIKeyVLAOSQMMPAZUKJ-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.14
Rot. Bonds6

About 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 11583070) has the molecular formula C20H21ClF2N2O3S and a molecular weight of 442.92 g/mol. Its IUPAC name is 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID11583070
Molecular FormulaC20H21ClF2N2O3S
Molecular Weight442.92 g/mol
Exact Mass442.09
IUPAC Name4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(C(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClF2N2O3S/c21-16-8-10-17(11-9-16)29(27,28)25(18-3-1-2-12-24-20(18)26)13-14-4-6-15(7-5-14)19(22)23/h4-11,18-19H,1-3,12-13H2,(H,24,26)
InChIKeyVLAOSQMMPAZUKJ-UHFFFAOYSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 11583070) is 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is O=C1NCCCCC1N(Cc1ccc(C(F)F)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is VLAOSQMMPAZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3S/c21-16-8-10-17(11-9-16)29(27,28)25(18-3-1-2-12-24-20(18)26)13-14-4-6-15(7-5-14)19(22)23/h4-11,18-19H,1-3,12-13H2,(H,24,26).
What are the key properties of 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 442.92 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 11583070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).