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

C37H36ClF2N3O4S — CID 135175505

IUPACN-[(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
SMILESNC1C2CN(C(=O)[C@@H](NS(=O)(=O)c3ccc4cc(OC5CCCC5)ccc4c3)C(F)(F)c3ccc(-c4ccc(Cl)cc4)cc3)CC3CC312
InChIInChI=1S/C37H36ClF2N3O4S/c38-28-13-7-23(8-14-28)22-5-11-26(12-6-22)37(39,40)34(35(44)43-20-27-19-36(27)32(21-43)33(36)41)42-48(45,46)31-16-10-24-17-30(15-9-25(24)18-31)47-29-3-1-2-4-29/h5-18,27,29,32-34,42H,1-4,19-21,41H2/t27?,32?,33?,34-,36?/m1/s1
InChIKeyZSKPWKMRFQENHO-PKFVHEEHSA-N
MW692.23 g/mol
LogP6.73
Rot. Bonds9

About 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

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 (PubChem CID 135175505) has the molecular formula C37H36ClF2N3O4S and a molecular weight of 692.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135175505
Molecular FormulaC37H36ClF2N3O4S
Molecular Weight692.23 g/mol
Exact Mass691.21
IUPAC NameN-[(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
SMILESNC1C2CN(C(=O)[C@@H](NS(=O)(=O)c3ccc4cc(OC5CCCC5)ccc4c3)C(F)(F)c3ccc(-c4ccc(Cl)cc4)cc3)CC3CC312
InChIInChI=1S/C37H36ClF2N3O4S/c38-28-13-7-23(8-14-28)22-5-11-26(12-6-22)37(39,40)34(35(44)43-20-27-19-36(27)32(21-43)33(36)41)42-48(45,46)31-16-10-24-17-30(15-9-25(24)18-31)47-29-3-1-2-4-29/h5-18,27,29,32-34,42H,1-4,19-21,41H2/t27?,32?,33?,34-,36?/m1/s1
InChIKeyZSKPWKMRFQENHO-PKFVHEEHSA-N
XLogP6.73
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.23
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1C2CN(C(=O)[C@@H](NS(=O)(=O)c3ccc4cc(OC5CCCC5)ccc4c3)C(F)(F)c3ccc(-c4ccc(Cl)cc4)cc3)CC3CC312.
What is the InChIKey of 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?
The InChIKey is ZSKPWKMRFQENHO-PKFVHEEHSA-N. The full InChI is InChI=1S/C37H36ClF2N3O4S/c38-28-13-7-23(8-14-28)22-5-11-26(12-6-22)37(39,40)34(35(44)43-20-27-19-36(27)32(21-43)33(36)41)42-48(45,46)31-16-10-24-17-30(15-9-25(24)18-31)47-29-3-1-2-4-29/h5-18,27,29,32-34,42H,1-4,19-21,41H2/t27?,32?,33?,34-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 692.23 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135175505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).