N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide

C33H38ClF2N3O4S — CID 146196220

IUPACN-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide
SMILESNC1CCN(C(=O)C(NS(=O)(=O)c2ccc(CCOC3CCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C33H38ClF2N3O4S/c34-27-13-9-25(10-14-27)24-7-11-26(12-8-24)33(35,36)31(32(40)39-20-17-28(37)18-21-39)38-44(41,42)30-15-5-23(6-16-30)19-22-43-29-3-1-2-4-29/h5-16,28-29,31,38H,1-4,17-22,37H2
InChIKeyYYILICNMRVHVRD-UHFFFAOYSA-N
MW646.20 g/mol
LogP5.90
Rot. Bonds11

About N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide

N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide (PubChem CID 146196220) has the molecular formula C33H38ClF2N3O4S and a molecular weight of 646.20 g/mol. Its IUPAC name is N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide
PubChem CID146196220
Molecular FormulaC33H38ClF2N3O4S
Molecular Weight646.20 g/mol
Exact Mass645.22
IUPAC NameN-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide
SMILESNC1CCN(C(=O)C(NS(=O)(=O)c2ccc(CCOC3CCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C33H38ClF2N3O4S/c34-27-13-9-25(10-14-27)24-7-11-26(12-8-24)33(35,36)31(32(40)39-20-17-28(37)18-21-39)38-44(41,42)30-15-5-23(6-16-30)19-22-43-29-3-1-2-4-29/h5-16,28-29,31,38H,1-4,17-22,37H2
InChIKeyYYILICNMRVHVRD-UHFFFAOYSA-N
XLogP5.90
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
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-[1-(4-chlorophenyl)-1,1-difluoro-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176137
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-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176201
N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 146196735
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-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide;N-[(2S)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 160664271
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide?
The IUPAC name of N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide (CID 146196220) is N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide is NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(CCOC3CCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide?
The InChIKey is YYILICNMRVHVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N3O4S/c34-27-13-9-25(10-14-27)24-7-11-26(12-8-24)33(35,36)31(32(40)39-20-17-28(37)18-21-39)38-44(41,42)30-15-5-23(6-16-30)19-22-43-29-3-1-2-4-29/h5-16,28-29,31,38H,1-4,17-22,37H2.
What are the key properties of N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide?
N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide has a molecular weight of 646.20 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide is sourced from PubChem (CID 146196220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).