N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C36H36ClF2N3O4S — CID 142387311

IUPACN-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@H]1CC2CCC1N2C(=O)[C@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H36ClF2N3O4S/c37-27-13-7-23(8-14-27)22-5-11-26(12-6-22)36(38,39)34(35(43)42-28-15-18-33(42)32(40)21-28)41-47(44,45)31-17-10-24-19-30(16-9-25(24)20-31)46-29-3-1-2-4-29/h5-14,16-17,19-20,28-29,32-34,41H,1-4,15,18,21,40H2/t28?,32-,33?,34-/m0/s1
InChIKeyOBPPJVVZJCCYMV-WAKVNEQQSA-N
MW680.22 g/mol
LogP7.01
Rot. Bonds9

About N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 142387311) has the molecular formula C36H36ClF2N3O4S and a molecular weight of 680.22 g/mol. Its IUPAC name is N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
PubChem CID142387311
Molecular FormulaC36H36ClF2N3O4S
Molecular Weight680.22 g/mol
Exact Mass679.21
IUPAC NameN-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
SMILESN[C@H]1CC2CCC1N2C(=O)[C@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H36ClF2N3O4S/c37-27-13-7-23(8-14-27)22-5-11-26(12-6-22)36(38,39)34(35(43)42-28-15-18-33(42)32(40)21-28)41-47(44,45)31-17-10-24-19-30(16-9-25(24)20-31)46-29-3-1-2-4-29/h5-14,16-17,19-20,28-29,32-34,41H,1-4,15,18,21,40H2/t28?,32-,33?,34-/m0/s1
InChIKeyOBPPJVVZJCCYMV-WAKVNEQQSA-N
XLogP7.01
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.22
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide with MolForge

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Related Compounds

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175194
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175225
N-[(2R)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196149
N-[3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155187
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]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 161252199
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(4-chlorophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 157206081
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196154
N-[(2S)-3-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146201615
N-[(2R)-3-(2-amino-5-azatricyclo[5.1.0.01,3]octan-5-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175505
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 135155332
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-iodophenyl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-iodophenyl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 162254706
N-[(2R)-1-[4-(4-chlorophenyl)phenyl]-3-(4,7-diazaspiro[2.5]octan-7-yl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196368

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The IUPAC name of N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 142387311) is N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is N[C@H]1CC2CCC1N2C(=O)[C@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
The InChIKey is OBPPJVVZJCCYMV-WAKVNEQQSA-N. The full InChI is InChI=1S/C36H36ClF2N3O4S/c37-27-13-7-23(8-14-27)22-5-11-26(12-6-22)36(38,39)34(35(43)42-28-15-18-33(42)32(40)21-28)41-47(44,45)31-17-10-24-19-30(16-9-25(24)20-31)46-29-3-1-2-4-29/h5-14,16-17,19-20,28-29,32-34,41H,1-4,15,18,21,40H2/t28?,32-,33?,34-/m0/s1.
What are the key properties of N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?
N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 680.22 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 142387311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).