N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

C33H36ClF2N3O5S — CID 146196735

IUPACN-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
SMILESNC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc3c(c2)oc2cc(Cl)ccc23)CC1
InChIInChI=1S/C33H36ClF2N3O5S/c34-23-7-13-28-27-12-6-22(18-29(27)44-30(28)19-23)33(35,36)31(32(40)39-16-14-24(37)15-17-39)38-45(41,42)26-10-8-25(9-11-26)43-20-21-4-2-1-3-5-21/h6-13,18-19,21,24,31,38H,1-5,14-17,20,37H2/t31-/m0/s1
InChIKeyAFGQMDIUJMBIRR-HKBQPEDESA-N
MW660.18 g/mol
LogP6.59
Rot. Bonds9

About N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (PubChem CID 146196735) has the molecular formula C33H36ClF2N3O5S and a molecular weight of 660.18 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
PubChem CID146196735
Molecular FormulaC33H36ClF2N3O5S
Molecular Weight660.18 g/mol
Exact Mass659.20
IUPAC NameN-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
SMILESNC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc3c(c2)oc2cc(Cl)ccc23)CC1
InChIInChI=1S/C33H36ClF2N3O5S/c34-23-7-13-28-27-12-6-22(18-29(27)44-30(28)19-23)33(35,36)31(32(40)39-16-14-24(37)15-17-39)38-45(41,42)26-10-8-25(9-11-26)43-20-21-4-2-1-3-5-21/h6-13,18-19,21,24,31,38H,1-5,14-17,20,37H2/t31-/m0/s1
InChIKeyAFGQMDIUJMBIRR-HKBQPEDESA-N
XLogP6.59
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.18
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
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)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176201
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
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146196420
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 146196393
N-[3-(4-aminopiperidin-1-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135155187
N-[(2S)-3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 146201699
tert-butyl N-[1-[3-(4-bromo-3-methoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 153445363
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide
CID 135176185
N-[3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-4-(2-cyclopentyloxyethyl)benzenesulfonamide
CID 146196220

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (CID 146196735) is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is NC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc3c(c2)oc2cc(Cl)ccc23)CC1.
What is the InChIKey of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The InChIKey is AFGQMDIUJMBIRR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36ClF2N3O5S/c34-23-7-13-28-27-12-6-22(18-29(27)44-30(28)19-23)33(35,36)31(32(40)39-16-14-24(37)15-17-39)38-45(41,42)26-10-8-25(9-11-26)43-20-21-4-2-1-3-5-21/h6-13,18-19,21,24,31,38H,1-5,14-17,20,37H2/t31-/m0/s1.
What are the key properties of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide has a molecular weight of 660.18 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(7-chlorodibenzofuran-3-yl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is sourced from PubChem (CID 146196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).