N-[(2S)-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;2,2,2-trifluoroacetic acid

C33H35ClF5N3O6S — CID 135155414

IUPACN-[(2S)-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;2,2,2-trifluoroacetic acid
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34ClF2N3O4S.C2HF3O2/c32-22-9-7-21(8-10-22)31(33,34)29(30(38)37-24-11-12-25(37)18-23(35)17-24)36-42(39,40)28-14-6-19-15-27(13-5-20(19)16-28)41-26-3-1-2-4-26;3-2(4,5)1(6)7/h5-10,13-16,23-26,29,36H,1-4,11-12,17-18,35H2;(H,6,7)/t23?,24?,25?,29-;/m0./s1
InChIKeyXLXLIUXEWYIICF-ZFYSNPFNSA-N
MW732.17 g/mol
LogP6.37
Rot. Bonds8

About N-[(2S)-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;2,2,2-trifluoroacetic acid

N-[(2S)-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;2,2,2-trifluoroacetic acid (PubChem CID 135155414) has the molecular formula C33H35ClF5N3O6S and a molecular weight of 732.17 g/mol. Its IUPAC name is N-[(2S)-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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-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;2,2,2-trifluoroacetic acid
PubChem CID135155414
Molecular FormulaC33H35ClF5N3O6S
Molecular Weight732.17 g/mol
Exact Mass731.19
IUPAC NameN-[(2S)-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;2,2,2-trifluoroacetic acid
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H34ClF2N3O4S.C2HF3O2/c32-22-9-7-21(8-10-22)31(33,34)29(30(38)37-24-11-12-25(37)18-23(35)17-24)36-42(39,40)28-14-6-19-15-27(13-5-20(19)16-28)41-26-3-1-2-4-26;3-2(4,5)1(6)7/h5-10,13-16,23-26,29,36H,1-4,11-12,17-18,35H2;(H,6,7)/t23?,24?,25?,29-;/m0./s1
InChIKeyXLXLIUXEWYIICF-ZFYSNPFNSA-N
XLogP6.37
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.17
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-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;2,2,2-trifluoroacetic acid (CID 135155414) is N-[(2S)-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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-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;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-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;2,2,2-trifluoroacetic acid is NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-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;2,2,2-trifluoroacetic acid?
The InChIKey is XLXLIUXEWYIICF-ZFYSNPFNSA-N. The full InChI is InChI=1S/C31H34ClF2N3O4S.C2HF3O2/c32-22-9-7-21(8-10-22)31(33,34)29(30(38)37-24-11-12-25(37)18-23(35)17-24)36-42(39,40)28-14-6-19-15-27(13-5-20(19)16-28)41-26-3-1-2-4-26;3-2(4,5)1(6)7/h5-10,13-16,23-26,29,36H,1-4,11-12,17-18,35H2;(H,6,7)/t23?,24?,25?,29-;/m0./s1.
What are the key properties of N-[(2S)-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;2,2,2-trifluoroacetic acid?
N-[(2S)-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;2,2,2-trifluoroacetic acid has a molecular weight of 732.17 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).