N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide

C37H45F2N3O5S — CID 135155094

IUPACN-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1cccc2cc(OC3CCCC3)ccc12)C(F)(F)c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C37H45F2N3O5S/c38-37(39,25-13-17-31(18-14-25)46-29-8-2-1-3-9-29)35(36(43)42-27-15-16-28(42)23-26(40)22-27)41-48(44,45)34-12-6-7-24-21-32(19-20-33(24)34)47-30-10-4-5-11-30/h6-7,12-14,17-21,26-30,35,41H,1-5,8-11,15-16,22-23,40H2/t26?,27?,28?,35-/m0/s1
InChIKeyYVJHHCDHWVMKQK-FJQIPFDWSA-N
MW681.85 g/mol
LogP6.79
Rot. Bonds10

About N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide (PubChem CID 135155094) has the molecular formula C37H45F2N3O5S and a molecular weight of 681.85 g/mol. Its IUPAC name is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide
PubChem CID135155094
Molecular FormulaC37H45F2N3O5S
Molecular Weight681.85 g/mol
Exact Mass681.30
IUPAC NameN-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1cccc2cc(OC3CCCC3)ccc12)C(F)(F)c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C37H45F2N3O5S/c38-37(39,25-13-17-31(18-14-25)46-29-8-2-1-3-9-29)35(36(43)42-27-15-16-28(42)23-26(40)22-27)41-48(44,45)34-12-6-7-24-21-32(19-20-33(24)34)47-30-10-4-5-11-30/h6-7,12-14,17-21,26-30,35,41H,1-5,8-11,15-16,22-23,40H2/t26?,27?,28?,35-/m0/s1
InChIKeyYVJHHCDHWVMKQK-FJQIPFDWSA-N
XLogP6.79
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide?
The IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide (CID 135155094) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide.
What is the SMILES notation for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide?
The canonical SMILES for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide is NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1cccc2cc(OC3CCCC3)ccc12)C(F)(F)c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide?
The InChIKey is YVJHHCDHWVMKQK-FJQIPFDWSA-N. The full InChI is InChI=1S/C37H45F2N3O5S/c38-37(39,25-13-17-31(18-14-25)46-29-8-2-1-3-9-29)35(36(43)42-27-15-16-28(42)23-26(40)22-27)41-48(44,45)34-12-6-7-24-21-32(19-20-33(24)34)47-30-10-4-5-11-30/h6-7,12-14,17-21,26-30,35,41H,1-5,8-11,15-16,22-23,40H2/t26?,27?,28?,35-/m0/s1.
What are the key properties of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide?
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide has a molecular weight of 681.85 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-cyclohexyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-1-sulfonamide is sourced from PubChem (CID 135155094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).