N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide

C27H32Cl2N2O4S — CID 167231963

IUPACN-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide
SMILESC[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(C1)C(NS(C)(=O)=O)C2
InChIInChI=1S/C27H32Cl2N2O4S/c1-17(27-13-19(14-27)24(15-27)31-36(4,32)33)35-22-7-5-20(6-8-22)26(2,3)21-11-18(16-30)25(23(29)12-21)34-10-9-28/h5-8,11-12,17,19,24,31H,9-10,13-15H2,1-4H3/t17-,19?,24?,27?/m1/s1
InChIKeyOBULDTFHGQLMLV-GAVYXSKQSA-N
MW551.54 g/mol
LogP5.64
Rot. Bonds10

About N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide

N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide (PubChem CID 167231963) has the molecular formula C27H32Cl2N2O4S and a molecular weight of 551.54 g/mol. Its IUPAC name is N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide
PubChem CID167231963
Molecular FormulaC27H32Cl2N2O4S
Molecular Weight551.54 g/mol
Exact Mass550.15
IUPAC NameN-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide
SMILESC[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(C1)C(NS(C)(=O)=O)C2
InChIInChI=1S/C27H32Cl2N2O4S/c1-17(27-13-19(14-27)24(15-27)31-36(4,32)33)35-22-7-5-20(6-8-22)26(2,3)21-11-18(16-30)25(23(29)12-21)34-10-9-28/h5-8,11-12,17,19,24,31H,9-10,13-15H2,1-4H3/t17-,19?,24?,27?/m1/s1
InChIKeyOBULDTFHGQLMLV-GAVYXSKQSA-N
XLogP5.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide?
The IUPAC name of N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide (CID 167231963) is N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide?
The canonical SMILES for N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide is C[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(C1)C(NS(C)(=O)=O)C2.
What is the InChIKey of N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide?
The InChIKey is OBULDTFHGQLMLV-GAVYXSKQSA-N. The full InChI is InChI=1S/C27H32Cl2N2O4S/c1-17(27-13-19(14-27)24(15-27)31-36(4,32)33)35-22-7-5-20(6-8-22)26(2,3)21-11-18(16-30)25(23(29)12-21)34-10-9-28/h5-8,11-12,17,19,24,31H,9-10,13-15H2,1-4H3/t17-,19?,24?,27?/m1/s1.
What are the key properties of N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide?
N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide has a molecular weight of 551.54 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-2-bicyclo[2.1.1]hexanyl]methanesulfonamide is sourced from PubChem (CID 167231963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).