N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

C36H42ClF2N3O5S — CID 146196393

IUPACN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
SMILESCOc1cc(C(F)(F)[C@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(=O)N2C3CCC2CC(N)C3)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C36H42ClF2N3O5S/c1-46-33-19-25(9-18-32(33)24-7-10-26(37)11-8-24)36(38,39)34(35(43)42-28-12-13-29(42)21-27(40)20-28)41-48(44,45)31-16-14-30(15-17-31)47-22-23-5-3-2-4-6-23/h7-11,14-19,23,27-29,34,41H,2-6,12-13,20-22,40H2,1H3/t27?,28?,29?,34-/m1/s1
InChIKeyZAWKWSGSINJJPM-HUKYFXJSSA-N
MW702.26 g/mol
LogP6.89
Rot. Bonds11

About N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (PubChem CID 146196393) has the molecular formula C36H42ClF2N3O5S and a molecular weight of 702.26 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
PubChem CID146196393
Molecular FormulaC36H42ClF2N3O5S
Molecular Weight702.26 g/mol
Exact Mass701.25
IUPAC NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
SMILESCOc1cc(C(F)(F)[C@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(=O)N2C3CCC2CC(N)C3)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C36H42ClF2N3O5S/c1-46-33-19-25(9-18-32(33)24-7-10-26(37)11-8-24)36(38,39)34(35(43)42-28-12-13-29(42)21-27(40)20-28)41-48(44,45)31-16-14-30(15-17-31)47-22-23-5-3-2-4-6-23/h7-11,14-19,23,27-29,34,41H,2-6,12-13,20-22,40H2,1H3/t27?,28?,29?,34-/m1/s1
InChIKeyZAWKWSGSINJJPM-HUKYFXJSSA-N
XLogP6.89
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.26
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (CID 146196393) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is COc1cc(C(F)(F)[C@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(=O)N2C3CCC2CC(N)C3)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The InChIKey is ZAWKWSGSINJJPM-HUKYFXJSSA-N. The full InChI is InChI=1S/C36H42ClF2N3O5S/c1-46-33-19-25(9-18-32(33)24-7-10-26(37)11-8-24)36(38,39)34(35(43)42-28-12-13-29(42)21-27(40)20-28)41-48(44,45)31-16-14-30(15-17-31)47-22-23-5-3-2-4-6-23/h7-11,14-19,23,27-29,34,41H,2-6,12-13,20-22,40H2,1H3/t27?,28?,29?,34-/m1/s1.
What are the key properties of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide has a molecular weight of 702.26 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is sourced from PubChem (CID 146196393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).