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

C31H29Cl2FN4O3S — CID 67072750

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1ccccn1
InChIInChI=1S/C31H29Cl2FN4O3S/c1-20(29-5-3-4-14-35-29)36-31(39)23-15-26(34)17-27(16-23)38(42(2,40)41)28-18-37(19-28)30(21-6-10-24(32)11-7-21)22-8-12-25(33)13-9-22/h3-17,20,28,30H,18-19H2,1-2H3,(H,36,39)
InChIKeyGRQRAGOMYWNKKH-UHFFFAOYSA-N
MW627.57 g/mol
LogP6.26
Rot. Bonds9

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide (PubChem CID 67072750) has the molecular formula C31H29Cl2FN4O3S and a molecular weight of 627.57 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide
PubChem CID67072750
Molecular FormulaC31H29Cl2FN4O3S
Molecular Weight627.57 g/mol
Exact Mass626.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1ccccn1
InChIInChI=1S/C31H29Cl2FN4O3S/c1-20(29-5-3-4-14-35-29)36-31(39)23-15-26(34)17-27(16-23)38(42(2,40)41)28-18-37(19-28)30(21-6-10-24(32)11-7-21)22-8-12-25(33)13-9-22/h3-17,20,28,30H,18-19H2,1-2H3,(H,36,39)
InChIKeyGRQRAGOMYWNKKH-UHFFFAOYSA-N
XLogP6.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide (CID 67072750) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide is CC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1ccccn1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide?
The InChIKey is GRQRAGOMYWNKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O3S/c1-20(29-5-3-4-14-35-29)36-31(39)23-15-26(34)17-27(16-23)38(42(2,40)41)28-18-37(19-28)30(21-6-10-24(32)11-7-21)22-8-12-25(33)13-9-22/h3-17,20,28,30H,18-19H2,1-2H3,(H,36,39).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(1-pyridin-2-ylethyl)benzamide has a molecular weight of 627.57 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 67072750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).