3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide

C31H30Cl2FN5O3S — CID 67241404

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cnccn1
InChIInChI=1S/C31H30Cl2FN5O3S/c1-20(29-16-35-10-11-36-29)15-37-31(40)24-12-27(34)14-28(13-24)38-43(41,42)19-21-17-39(18-21)30(22-2-6-25(32)7-3-22)23-4-8-26(33)9-5-23/h2-14,16,20-21,30,38H,15,17-19H2,1H3,(H,37,40)
InChIKeyKSDLYHPSAFRXMV-UHFFFAOYSA-N
MW642.58 g/mol
LogP5.92
Rot. Bonds11

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide (PubChem CID 67241404) has the molecular formula C31H30Cl2FN5O3S and a molecular weight of 642.58 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
PubChem CID67241404
Molecular FormulaC31H30Cl2FN5O3S
Molecular Weight642.58 g/mol
Exact Mass641.14
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cnccn1
InChIInChI=1S/C31H30Cl2FN5O3S/c1-20(29-16-35-10-11-36-29)15-37-31(40)24-12-27(34)14-28(13-24)38-43(41,42)19-21-17-39(18-21)30(22-2-6-25(32)7-3-22)23-4-8-26(33)9-5-23/h2-14,16,20-21,30,38H,15,17-19H2,1H3,(H,37,40)
InChIKeyKSDLYHPSAFRXMV-UHFFFAOYSA-N
XLogP5.92
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid
CID 66864411
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(2-hydroxyethyl)benzamide
CID 68631269
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid
CID 66863753
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
CID 66865079
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864601
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-cyanobenzoyl]amino]propanoic acid
CID 66864602
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
CID 66864431
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 68638182
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]benzamide
CID 66864410
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
1-[1-[bis(4-methylphenyl)methyl]azetidin-3-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 141357554
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
CID 67239428

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide (CID 67241404) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide is CC(CNC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cnccn1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide?
The InChIKey is KSDLYHPSAFRXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2FN5O3S/c1-20(29-16-35-10-11-36-29)15-37-31(40)24-12-27(34)14-28(13-24)38-43(41,42)19-21-17-39(18-21)30(22-2-6-25(32)7-3-22)23-4-8-26(33)9-5-23/h2-14,16,20-21,30,38H,15,17-19H2,1H3,(H,37,40).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide has a molecular weight of 642.58 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide is sourced from PubChem (CID 67241404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).