N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline

C28H29ClFN3O4S — CID 69033986

IUPACN-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
SMILESO=S(=O)(c1cccc(Oc2ccc(Cl)cc2)c1)N1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1
InChIInChI=1S/C28H29ClFN3O4S/c29-19-4-7-21(8-5-19)37-22-2-1-3-23(15-22)38(34,35)33-17-25-24(26(25)18-33)16-31-20-6-9-28(27(30)14-20)32-10-12-36-13-11-32/h1-9,14-15,24-26,31H,10-13,16-18H2
InChIKeyWJPOKPPUYZDLFA-UHFFFAOYSA-N
MW558.08 g/mol
LogP5.09
Rot. Bonds8

About N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline

N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline (PubChem CID 69033986) has the molecular formula C28H29ClFN3O4S and a molecular weight of 558.08 g/mol. Its IUPAC name is N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
PubChem CID69033986
Molecular FormulaC28H29ClFN3O4S
Molecular Weight558.08 g/mol
Exact Mass557.16
IUPAC NameN-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
SMILESO=S(=O)(c1cccc(Oc2ccc(Cl)cc2)c1)N1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1
InChIInChI=1S/C28H29ClFN3O4S/c29-19-4-7-21(8-5-19)37-22-2-1-3-23(15-22)38(34,35)33-17-25-24(26(25)18-33)16-31-20-6-9-28(27(30)14-20)32-10-12-36-13-11-32/h1-9,14-15,24-26,31H,10-13,16-18H2
InChIKeyWJPOKPPUYZDLFA-UHFFFAOYSA-N
XLogP5.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
The IUPAC name of N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline (CID 69033986) is N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline.
What is the SMILES notation for N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
The canonical SMILES for N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline is O=S(=O)(c1cccc(Oc2ccc(Cl)cc2)c1)N1CC2C(CNc3ccc(N4CCOCC4)c(F)c3)C2C1.
What is the InChIKey of N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
The InChIKey is WJPOKPPUYZDLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4S/c29-19-4-7-21(8-5-19)37-22-2-1-3-23(15-22)38(34,35)33-17-25-24(26(25)18-33)16-31-20-6-9-28(27(30)14-20)32-10-12-36-13-11-32/h1-9,14-15,24-26,31H,10-13,16-18H2.
What are the key properties of N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline?
N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline has a molecular weight of 558.08 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline is sourced from PubChem (CID 69033986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).