N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

C36H42F2N2O5S — CID 135175485

IUPACN-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
SMILESNC1CC2CCC(C1)C2C(=O)[C@@H](NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H42F2N2O5S/c37-36(38,27-10-7-13-31(22-27)45-30-11-5-2-6-12-30)35(34(41)33-25-14-15-26(33)21-28(39)20-25)40-46(42,43)32-18-16-29(17-19-32)44-23-24-8-3-1-4-9-24/h2,5-7,10-13,16-19,22,24-26,28,33,35,40H,1,3-4,8-9,14-15,20-21,23,39H2/t25?,26?,28?,33?,35-/m1/s1
InChIKeyBISVWZCCJUCUGH-HVYZWTFKSA-N
MW652.80 g/mol
LogP7.21
Rot. Bonds12

About N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide

N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (PubChem CID 135175485) has the molecular formula C36H42F2N2O5S and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
PubChem CID135175485
Molecular FormulaC36H42F2N2O5S
Molecular Weight652.80 g/mol
Exact Mass652.28
IUPAC NameN-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
SMILESNC1CC2CCC(C1)C2C(=O)[C@@H](NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C36H42F2N2O5S/c37-36(38,27-10-7-13-31(22-27)45-30-11-5-2-6-12-30)35(34(41)33-25-14-15-26(33)21-28(39)20-25)40-46(42,43)32-18-16-29(17-19-32)44-23-24-8-3-1-4-9-24/h2,5-7,10-13,16-19,22,24-26,28,33,35,40H,1,3-4,8-9,14-15,20-21,23,39H2/t25?,26?,28?,33?,35-/m1/s1
InChIKeyBISVWZCCJUCUGH-HVYZWTFKSA-N
XLogP7.21
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide with MolForge

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Related Compounds

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
N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146196490
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-(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-[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
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-(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
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-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
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 N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide (CID 135175485) is N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is NC1CC2CCC(C1)C2C(=O)[C@@H](NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
The InChIKey is BISVWZCCJUCUGH-HVYZWTFKSA-N. The full InChI is InChI=1S/C36H42F2N2O5S/c37-36(38,27-10-7-13-31(22-27)45-30-11-5-2-6-12-30)35(34(41)33-25-14-15-26(33)21-28(39)20-25)40-46(42,43)32-18-16-29(17-19-32)44-23-24-8-3-1-4-9-24/h2,5-7,10-13,16-19,22,24-26,28,33,35,40H,1,3-4,8-9,14-15,20-21,23,39H2/t25?,26?,28?,33?,35-/m1/s1.
What are the key properties of N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide?
N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide has a molecular weight of 652.80 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3-amino-8-bicyclo[3.2.1]octanyl)-1,1-difluoro-3-oxo-1-(3-phenoxyphenyl)propan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide is sourced from PubChem (CID 135175485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).