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

C31H37ClF5N3O6S — CID 146196420

IUPACN-[(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
SMILESNC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36ClF2N3O4S.C2HF3O2/c30-21-8-6-20(7-9-21)29(31,32)27(28(36)35-23-10-11-24(35)17-22(33)16-23)34-40(37,38)26-14-12-25(13-15-26)39-18-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h6-9,12-15,19,22-24,27,34H,1-5,10-11,16-18,33H2;(H,6,7)/t22?,23?,24?,27-;/m1./s1
InChIKeyFUTDJZNJVPCRLN-ISTREBEDSA-N
MW710.16 g/mol
LogP5.85
Rot. Bonds9

About 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

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 (PubChem CID 146196420) has the molecular formula C31H37ClF5N3O6S and a molecular weight of 710.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID146196420
Molecular FormulaC31H37ClF5N3O6S
Molecular Weight710.16 g/mol
Exact Mass709.20
IUPAC NameN-[(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
SMILESNC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36ClF2N3O4S.C2HF3O2/c30-21-8-6-20(7-9-21)29(31,32)27(28(36)35-23-10-11-24(35)17-22(33)16-23)34-40(37,38)26-14-12-25(13-15-26)39-18-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h6-9,12-15,19,22-24,27,34H,1-5,10-11,16-18,33H2;(H,6,7)/t22?,23?,24?,27-;/m1./s1
InChIKeyFUTDJZNJVPCRLN-ISTREBEDSA-N
XLogP5.85
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.16
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FUTDJZNJVPCRLN-ISTREBEDSA-N. The full InChI is InChI=1S/C29H36ClF2N3O4S.C2HF3O2/c30-21-8-6-20(7-9-21)29(31,32)27(28(36)35-23-10-11-24(35)17-22(33)16-23)34-40(37,38)26-14-12-25(13-15-26)39-18-19-4-2-1-3-5-19;3-2(4,5)1(6)7/h6-9,12-15,19,22-24,27,34H,1-5,10-11,16-18,33H2;(H,6,7)/t22?,23?,24?,27-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 710.16 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146196420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).