N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide

C37H40ClF2N3O4S — CID 135176261

IUPACN-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide
SMILESCCOc1cc(-c2ccc(C(F)(F)[C@@H](NS(=O)c3ccc4cc(OC5CCCC5)ccc4c3)C(=O)N3CCC(N)CC3)cc2)ccc1Cl
InChIInChI=1S/C37H40ClF2N3O4S/c1-2-46-34-23-27(11-16-33(34)38)24-7-12-28(13-8-24)37(39,40)35(36(44)43-19-17-29(41)18-20-43)42-48(45)32-15-10-25-21-31(14-9-26(25)22-32)47-30-5-3-4-6-30/h7-16,21-23,29-30,35,42H,2-6,17-20,41H2,1H3/t35-,48?/m0/s1
InChIKeyRTIWEDUIDUBLGI-MFOOFJEWSA-N
MW696.26 g/mol
LogP7.60
Rot. Bonds11

About N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide

N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide (PubChem CID 135176261) has the molecular formula C37H40ClF2N3O4S and a molecular weight of 696.26 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide
PubChem CID135176261
Molecular FormulaC37H40ClF2N3O4S
Molecular Weight696.26 g/mol
Exact Mass695.24
IUPAC NameN-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide
SMILESCCOc1cc(-c2ccc(C(F)(F)[C@@H](NS(=O)c3ccc4cc(OC5CCCC5)ccc4c3)C(=O)N3CCC(N)CC3)cc2)ccc1Cl
InChIInChI=1S/C37H40ClF2N3O4S/c1-2-46-34-23-27(11-16-33(34)38)24-7-12-28(13-8-24)37(39,40)35(36(44)43-19-17-29(41)18-20-43)42-48(45)32-15-10-25-21-31(14-9-26(25)22-32)47-30-5-3-4-6-30/h7-16,21-23,29-30,35,42H,2-6,17-20,41H2,1H3/t35-,48?/m0/s1
InChIKeyRTIWEDUIDUBLGI-MFOOFJEWSA-N
XLogP7.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.26
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196614
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-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196149
3-[4-(4-chlorophenyl)phenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoro-1-piperazin-1-ylpropan-1-one
CID 142387623
N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 146196165
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-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(3-phenylphenyl)propan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 158541969
[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino] 2,2,2-trifluoroacetate
CID 135155210
3-(4-chloro-3-methoxyphenyl)-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfanylamino]-3,3-difluoropropanal;1-methylpiperidin-4-amine
CID 142387694
N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196619
N-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-1-(4-methylphenyl)-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
CID 158204974
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide?
The IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide (CID 135176261) is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide.
What is the SMILES notation for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide?
The canonical SMILES for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide is CCOc1cc(-c2ccc(C(F)(F)[C@@H](NS(=O)c3ccc4cc(OC5CCCC5)ccc4c3)C(=O)N3CCC(N)CC3)cc2)ccc1Cl.
What is the InChIKey of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide?
The InChIKey is RTIWEDUIDUBLGI-MFOOFJEWSA-N. The full InChI is InChI=1S/C37H40ClF2N3O4S/c1-2-46-34-23-27(11-16-33(34)38)24-7-12-28(13-8-24)37(39,40)35(36(44)43-19-17-29(41)18-20-43)42-48(45)32-15-10-25-21-31(14-9-26(25)22-32)47-30-5-3-4-6-30/h7-16,21-23,29-30,35,42H,2-6,17-20,41H2,1H3/t35-,48?/m0/s1.
What are the key properties of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide?
N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide has a molecular weight of 696.26 g/mol, XLogP of 7.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chloro-3-ethoxyphenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfinamide is sourced from PubChem (CID 135176261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).