N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

C26H30Cl2N2O4S — CID 166044603

IUPACN-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
SMILESC[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(NS(C)(=O)=O)(C1)C2
InChIInChI=1S/C26H30Cl2N2O4S/c1-17(25-14-26(15-25,16-25)30-35(4,31)32)34-21-7-5-19(6-8-21)24(2,3)20-11-18(13-29)23(22(28)12-20)33-10-9-27/h5-8,11-12,17,30H,9-10,14-16H2,1-4H3/t17-,25?,26?/m1/s1
InChIKeyABBDAXWUIBPPHA-XPLWZWCASA-N
MW537.51 g/mol
LogP5.39
Rot. Bonds10

About N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 166044603) has the molecular formula C26H30Cl2N2O4S and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
PubChem CID166044603
Molecular FormulaC26H30Cl2N2O4S
Molecular Weight537.51 g/mol
Exact Mass536.13
IUPAC NameN-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
SMILESC[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(NS(C)(=O)=O)(C1)C2
InChIInChI=1S/C26H30Cl2N2O4S/c1-17(25-14-26(15-25,16-25)30-35(4,31)32)34-21-7-5-19(6-8-21)24(2,3)20-11-18(13-29)23(22(28)12-20)33-10-9-27/h5-8,11-12,17,30H,9-10,14-16H2,1-4H3/t17-,25?,26?/m1/s1
InChIKeyABBDAXWUIBPPHA-XPLWZWCASA-N
XLogP5.39
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 166044603) is N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is C[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(NS(C)(=O)=O)(C1)C2.
What is the InChIKey of N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The InChIKey is ABBDAXWUIBPPHA-XPLWZWCASA-N. The full InChI is InChI=1S/C26H30Cl2N2O4S/c1-17(25-14-26(15-25,16-25)30-35(4,31)32)34-21-7-5-19(6-8-21)24(2,3)20-11-18(13-29)23(22(28)12-20)33-10-9-27/h5-8,11-12,17,30H,9-10,14-16H2,1-4H3/t17-,25?,26?/m1/s1.
What are the key properties of N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 537.51 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 166044603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).