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

C28H29Cl2FN4O4S — CID 74951790

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)C(C)NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1
InChIInChI=1S/C28H29Cl2FN4O4S/c1-17(27(36)32-2)33-28(37)20-12-23(31)14-24(13-20)35(40(3,38)39)25-15-34(16-25)26(18-4-8-21(29)9-5-18)19-6-10-22(30)11-7-19/h4-14,17,25-26H,15-16H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyHPUSGTZCFYLGQX-UHFFFAOYSA-N
MW607.54 g/mol
LogP4.24
Rot. Bonds9

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 74951790) has the molecular formula C28H29Cl2FN4O4S and a molecular weight of 607.54 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
PubChem CID74951790
Molecular FormulaC28H29Cl2FN4O4S
Molecular Weight607.54 g/mol
Exact Mass606.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)C(C)NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1
InChIInChI=1S/C28H29Cl2FN4O4S/c1-17(27(36)32-2)33-28(37)20-12-23(31)14-24(13-20)35(40(3,38)39)25-15-34(16-25)26(18-4-8-21(29)9-5-18)19-6-10-22(30)11-7-19/h4-14,17,25-26H,15-16H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyHPUSGTZCFYLGQX-UHFFFAOYSA-N
XLogP4.24
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide (CID 74951790) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide is CNC(=O)C(C)NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is HPUSGTZCFYLGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O4S/c1-17(27(36)32-2)33-28(37)20-12-23(31)14-24(13-20)35(40(3,38)39)25-15-34(16-25)26(18-4-8-21(29)9-5-18)19-6-10-22(30)11-7-19/h4-14,17,25-26H,15-16H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 607.54 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 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-(methylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 74951790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).