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

C31H34ClF2N3O4S — CID 146201615

IUPACN-[(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
SMILESNC1C2CCC1CN(C(=O)[C@H](NS(=O)(=O)c1ccc3cc(OC4CCCC4)ccc3c1)C(F)(F)c1ccc(Cl)cc1)C2
InChIInChI=1S/C31H34ClF2N3O4S/c32-24-11-9-23(10-12-24)31(33,34)29(30(38)37-17-21-5-6-22(18-37)28(21)35)36-42(39,40)27-14-8-19-15-26(13-7-20(19)16-27)41-25-3-1-2-4-25/h7-16,21-22,25,28-29,36H,1-6,17-18,35H2/t21?,22?,28?,29-/m0/s1
InChIKeyMCJCOBLYHARAAE-XFTQWKANSA-N
MW618.15 g/mol
LogP5.45
Rot. Bonds8

About 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

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 (PubChem CID 146201615) has the molecular formula C31H34ClF2N3O4S and a molecular weight of 618.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID146201615
Molecular FormulaC31H34ClF2N3O4S
Molecular Weight618.15 g/mol
Exact Mass617.19
IUPAC NameN-[(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
SMILESNC1C2CCC1CN(C(=O)[C@H](NS(=O)(=O)c1ccc3cc(OC4CCCC4)ccc3c1)C(F)(F)c1ccc(Cl)cc1)C2
InChIInChI=1S/C31H34ClF2N3O4S/c32-24-11-9-23(10-12-24)31(33,34)29(30(38)37-17-21-5-6-22(18-37)28(21)35)36-42(39,40)27-14-8-19-15-26(13-7-20(19)16-27)41-25-3-1-2-4-25/h7-16,21-22,25,28-29,36H,1-6,17-18,35H2/t21?,22?,28?,29-/m0/s1
InChIKeyMCJCOBLYHARAAE-XFTQWKANSA-N
XLogP5.45
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1C2CCC1CN(C(=O)[C@H](NS(=O)(=O)c1ccc3cc(OC4CCCC4)ccc3c1)C(F)(F)c1ccc(Cl)cc1)C2.
What is the InChIKey of 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?
The InChIKey is MCJCOBLYHARAAE-XFTQWKANSA-N. The full InChI is InChI=1S/C31H34ClF2N3O4S/c32-24-11-9-23(10-12-24)31(33,34)29(30(38)37-17-21-5-6-22(18-37)28(21)35)36-42(39,40)27-14-8-19-15-26(13-7-20(19)16-27)41-25-3-1-2-4-25/h7-16,21-22,25,28-29,36H,1-6,17-18,35H2/t21?,22?,28?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 618.15 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146201615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).