3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide

C32H32Cl2FN5O3S — CID 67239428

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(F)cc(N(C3CN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C3)S(C)(=O)=O)c2)cn1
InChIInChI=1S/C32H32Cl2FN5O3S/c1-38(2)30-13-4-21(17-36-30)18-37-32(41)24-14-27(35)16-28(15-24)40(44(3,42)43)29-19-39(20-29)31(22-5-9-25(33)10-6-22)23-7-11-26(34)12-8-23/h4-17,29,31H,18-20H2,1-3H3,(H,37,41)
InChIKeyCEQMZYPNEFHLLP-UHFFFAOYSA-N
MW656.61 g/mol
LogP5.76
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide (PubChem CID 67239428) has the molecular formula C32H32Cl2FN5O3S and a molecular weight of 656.61 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
PubChem CID67239428
Molecular FormulaC32H32Cl2FN5O3S
Molecular Weight656.61 g/mol
Exact Mass655.16
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(F)cc(N(C3CN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C3)S(C)(=O)=O)c2)cn1
InChIInChI=1S/C32H32Cl2FN5O3S/c1-38(2)30-13-4-21(17-36-30)18-37-32(41)24-14-27(35)16-28(15-24)40(44(3,42)43)29-19-39(20-29)31(22-5-9-25(33)10-6-22)23-7-11-26(34)12-8-23/h4-17,29,31H,18-20H2,1-3H3,(H,37,41)
InChIKeyCEQMZYPNEFHLLP-UHFFFAOYSA-N
XLogP5.76
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74832589
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 74951790
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
CID 68638584
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74951282
3-bromo-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
CID 55706123
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-pyridin-2-ylbenzamide
CID 44815142
N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide
CID 74952237
4-[(R)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]benzoic acid
CID 162713240
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide
CID 74952499
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-(2-pyrazin-2-ylpropyl)benzamide
CID 67241404
[4-[(S)-[3-(3,5-difluoro-N-methylsulfonylanilino)azetidin-1-yl]-phenylmethyl]phenyl] formate
CID 162713233

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide (CID 67239428) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide is CN(C)c1ccc(CNC(=O)c2cc(F)cc(N(C3CN(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)C3)S(C)(=O)=O)c2)cn1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide?
The InChIKey is CEQMZYPNEFHLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2FN5O3S/c1-38(2)30-13-4-21(17-36-30)18-37-32(41)24-14-27(35)16-28(15-24)40(44(3,42)43)29-19-39(20-29)31(22-5-9-25(33)10-6-22)23-7-11-26(34)12-8-23/h4-17,29,31H,18-20H2,1-3H3,(H,37,41).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide has a molecular weight of 656.61 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 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]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide is sourced from PubChem (CID 67239428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).