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

C29H29ClFN3O5S — CID 69033982

IUPACN-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylbenzamide
SMILESO=C(NCC1C2CN(S(=O)(=O)c3cccc(Oc4ccc(Cl)cc4)c3)CC12)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C29H29ClFN3O5S/c30-20-5-7-21(8-6-20)39-22-2-1-3-23(15-22)40(36,37)34-17-25-24(26(25)18-34)16-32-29(35)19-4-9-28(27(31)14-19)33-10-12-38-13-11-33/h1-9,14-15,24-26H,10-13,16-18H2,(H,32,35)
InChIKeyVGQAFVGPXFRJDB-UHFFFAOYSA-N
MW586.09 g/mol
LogP4.40
Rot. Bonds8

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

N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylbenzamide (PubChem CID 69033982) has the molecular formula C29H29ClFN3O5S and a molecular weight of 586.09 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-ylbenzamide.

Molecular Properties

Compound NameN-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylbenzamide
PubChem CID69033982
Molecular FormulaC29H29ClFN3O5S
Molecular Weight586.09 g/mol
Exact Mass585.15
IUPAC NameN-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylbenzamide
SMILESO=C(NCC1C2CN(S(=O)(=O)c3cccc(Oc4ccc(Cl)cc4)c3)CC12)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C29H29ClFN3O5S/c30-20-5-7-21(8-6-20)39-22-2-1-3-23(15-22)40(36,37)34-17-25-24(26(25)18-34)16-32-29(35)19-4-9-28(27(31)14-19)33-10-12-38-13-11-33/h1-9,14-15,24-26H,10-13,16-18H2,(H,32,35)
InChIKeyVGQAFVGPXFRJDB-UHFFFAOYSA-N
XLogP4.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.09
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69033986
3-fluoro-N-[[3-[4-(4-fluorophenyl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylbenzamide
CID 69034763
3-fluoro-N-[[3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylbenzamide
CID 69034832
thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 129158963
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16550994
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
N-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-4-phenoxybenzamide
CID 22107894
3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69037810
3-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-morpholin-4-ylbenzamide
CID 111107185
4-chloro-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 7759044
N-[2-(4-chlorophenoxy)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43027985
1-[3-fluoro-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 16574376

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-ylbenzamide?
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-ylbenzamide (CID 69033982) is N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylbenzamide.
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-ylbenzamide?
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-ylbenzamide is O=C(NCC1C2CN(S(=O)(=O)c3cccc(Oc4ccc(Cl)cc4)c3)CC12)c1ccc(N2CCOCC2)c(F)c1.
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-ylbenzamide?
The InChIKey is VGQAFVGPXFRJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O5S/c30-20-5-7-21(8-6-20)39-22-2-1-3-23(15-22)40(36,37)34-17-25-24(26(25)18-34)16-32-29(35)19-4-9-28(27(31)14-19)33-10-12-38-13-11-33/h1-9,14-15,24-26H,10-13,16-18H2,(H,32,35).
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-ylbenzamide?
N-[[3-[3-(4-chlorophenoxy)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylbenzamide has a molecular weight of 586.09 g/mol, XLogP of 4.40, 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-ylbenzamide is sourced from PubChem (CID 69033982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).