tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C32H42ClF2N3O6S — CID 135175141

IUPACtert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H42ClF2N3O6S/c1-31(2,3)44-30(40)36-25-17-19-38(20-18-25)29(39)28(32(34,35)23-9-11-24(33)12-10-23)37-45(41,42)27-15-13-26(14-16-27)43-21-22-7-5-4-6-8-22/h9-16,22,25,28,37H,4-8,17-21H2,1-3H3,(H,36,40)
InChIKeyAMUGNCGUNPCLIF-UHFFFAOYSA-N
MW670.22 g/mol
LogP6.25
Rot. Bonds10

About tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 135175141) has the molecular formula C32H42ClF2N3O6S and a molecular weight of 670.22 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
PubChem CID135175141
Molecular FormulaC32H42ClF2N3O6S
Molecular Weight670.22 g/mol
Exact Mass669.25
IUPAC Nametert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H42ClF2N3O6S/c1-31(2,3)44-30(40)36-25-17-19-38(20-18-25)29(39)28(32(34,35)23-9-11-24(33)12-10-23)37-45(41,42)27-15-13-26(14-16-27)43-21-22-7-5-4-6-8-22/h9-16,22,25,28,37H,4-8,17-21H2,1-3H3,(H,36,40)
InChIKeyAMUGNCGUNPCLIF-UHFFFAOYSA-N
XLogP6.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.22
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[3-(4-bromo-3-methoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 153445363
N-[1-(4-chlorophenyl)-1,1-difluoro-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176137
N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
tert-butyl N-[8-[2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175309
tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175715
CID 159253040
CID 159253040
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-[(2R)-3-(4-aminopiperidin-1-yl)-1,1-difluoro-3-oxo-1-(4-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176201
tert-butyl N-[1-[3-[4-(4-chlorophenyl)-3-methoxyphenyl]-2-[(6-cyclopentyloxynaphthalen-2-yl)sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 146201585
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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (CID 135175141) is tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The InChIKey is AMUGNCGUNPCLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClF2N3O6S/c1-31(2,3)44-30(40)36-25-17-19-38(20-18-25)29(39)28(32(34,35)23-9-11-24(33)12-10-23)37-45(41,42)27-15-13-26(14-16-27)43-21-22-7-5-4-6-8-22/h9-16,22,25,28,37H,4-8,17-21H2,1-3H3,(H,36,40).
What are the key properties of tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 670.22 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135175141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).