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

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 Name	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
Molecular Formula	C27H32Cl2N2O4S
Molecular Weight	551.54 g/mol
Exact Mass	550.15
IUPAC Name	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
SMILES	C[C@@H](Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1)C12CC(C1)C(NS(C)(=O)=O)C2
InChI	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
InChIKey	OBULDTFHGQLMLV-GAVYXSKQSA-N
XLogP	5.64
TPSA	88.42 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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).