N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide

C22H23Cl2F2N3O4S — CID 170396718

IUPACN-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2ccc(Oc3cc(Cl)c(OCCCl)c(C#N)c3)cc2)CC1(F)F
InChIInChI=1S/C22H23Cl2F2N3O4S/c1-34(30,31)28-20-6-8-29(14-22(20,25)26)13-15-2-4-17(5-3-15)33-18-10-16(12-27)21(19(24)11-18)32-9-7-23/h2-5,10-11,20,28H,6-9,13-14H2,1H3
InChIKeyRXQIFJOTAHHFMG-UHFFFAOYSA-N
MW534.41 g/mol
LogP4.38
Rot. Bonds9

About N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide

N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide (PubChem CID 170396718) has the molecular formula C22H23Cl2F2N3O4S and a molecular weight of 534.41 g/mol. Its IUPAC name is N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide
PubChem CID170396718
Molecular FormulaC22H23Cl2F2N3O4S
Molecular Weight534.41 g/mol
Exact Mass533.08
IUPAC NameN-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2ccc(Oc3cc(Cl)c(OCCCl)c(C#N)c3)cc2)CC1(F)F
InChIInChI=1S/C22H23Cl2F2N3O4S/c1-34(30,31)28-20-6-8-29(14-22(20,25)26)13-15-2-4-17(5-3-15)33-18-10-16(12-27)21(19(24)11-18)32-9-7-23/h2-5,10-11,20,28H,6-9,13-14H2,1H3
InChIKeyRXQIFJOTAHHFMG-UHFFFAOYSA-N
XLogP4.38
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide (CID 170396718) is N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(Cc2ccc(Oc3cc(Cl)c(OCCCl)c(C#N)c3)cc2)CC1(F)F.
What is the InChIKey of N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
The InChIKey is RXQIFJOTAHHFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F2N3O4S/c1-34(30,31)28-20-6-8-29(14-22(20,25)26)13-15-2-4-17(5-3-15)33-18-10-16(12-27)21(19(24)11-18)32-9-7-23/h2-5,10-11,20,28H,6-9,13-14H2,1H3.
What are the key properties of N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide has a molecular weight of 534.41 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 170396718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).