N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide

C33H38BrF2N3O4S — CID 135176027

IUPACN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide
SMILESCCN([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C33H38BrF2N3O4S/c1-2-38(44(41,42)30-16-8-21-17-29(15-7-22(21)18-30)43-28-5-3-4-6-28)31(33(35,36)23-9-11-24(34)12-10-23)32(40)39-26-13-14-27(39)20-25(37)19-26/h7-12,15-18,25-28,31H,2-6,13-14,19-20,37H2,1H3/t25?,26?,27?,31-/m1/s1
InChIKeyHRSZALXKXCRRFL-XCEZVMPCSA-N
MW690.65 g/mol
LogP6.58
Rot. Bonds9

About N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide (PubChem CID 135176027) has the molecular formula C33H38BrF2N3O4S and a molecular weight of 690.65 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide
PubChem CID135176027
Molecular FormulaC33H38BrF2N3O4S
Molecular Weight690.65 g/mol
Exact Mass689.17
IUPAC NameN-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide
SMILESCCN([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
InChIInChI=1S/C33H38BrF2N3O4S/c1-2-38(44(41,42)30-16-8-21-17-29(15-7-22(21)18-30)43-28-5-3-4-6-28)31(33(35,36)23-9-11-24(34)12-10-23)32(40)39-26-13-14-27(39)20-25(37)19-26/h7-12,15-18,25-28,31H,2-6,13-14,19-20,37H2,1H3/t25?,26?,27?,31-/m1/s1
InChIKeyHRSZALXKXCRRFL-XCEZVMPCSA-N
XLogP6.58
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-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-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-propan-2-ylnaphthalene-2-sulfonamide
CID 135175657
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
CID 158443919
[4-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonyl-methylamino]-1,1-difluoro-3-oxopropyl]phenyl] 2,2,2-trifluoroacetate
CID 146196174
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
[[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 146196502
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
CID 146196260
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-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(3-bromophenyl)-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-(3-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[1-(3-bromophenyl)-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-(3-bromophenyl)-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 159928180
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-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-(4-phenylphenyl)propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-(4-phenylphenyl)propan-2-yl]naphthalene-2-sulfonamide;methane
CID 162217594
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-(2-piperidin-1-ylethoxy)phenyl]propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-3-oxo-1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-1-(4-hydroxyphenyl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-N-methylnaphthalene-2-sulfonamide;6-cyclopentyloxy-N-[1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxo-1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-yl]-N-methylnaphthalene-2-sulfonamide;methane;2-piperidin-1-ylethanol
CID 158860996

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide?
The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide (CID 135176027) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide is CCN([C@H](C(=O)N1C2CCC1CC(N)C2)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.
What is the InChIKey of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide?
The InChIKey is HRSZALXKXCRRFL-XCEZVMPCSA-N. The full InChI is InChI=1S/C33H38BrF2N3O4S/c1-2-38(44(41,42)30-16-8-21-17-29(15-7-22(21)18-30)43-28-5-3-4-6-28)31(33(35,36)23-9-11-24(34)12-10-23)32(40)39-26-13-14-27(39)20-25(37)19-26/h7-12,15-18,25-28,31H,2-6,13-14,19-20,37H2,1H3/t25?,26?,27?,31-/m1/s1.
What are the key properties of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide?
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide has a molecular weight of 690.65 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-ethylnaphthalene-2-sulfonamide is sourced from PubChem (CID 135176027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).