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

C28H30Cl2N4O4S — CID 66864635

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)[C@H](C)NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C28H30Cl2N4O4S/c1-18(27(35)31-2)32-28(36)22-4-3-5-25(14-22)33-39(37,38)17-19-15-34(16-19)26(20-6-10-23(29)11-7-20)21-8-12-24(30)13-9-21/h3-14,18-19,26,33H,15-17H2,1-2H3,(H,31,35)(H,32,36)/t18-/m0/s1
InChIKeyJJLYWGNWNOETAN-SFHVURJKSA-N
MW589.55 g/mol
LogP4.32
Rot. Bonds10

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 66864635) has the molecular formula C28H30Cl2N4O4S and a molecular weight of 589.55 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
PubChem CID66864635
Molecular FormulaC28H30Cl2N4O4S
Molecular Weight589.55 g/mol
Exact Mass588.14
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
SMILESCNC(=O)[C@H](C)NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C28H30Cl2N4O4S/c1-18(27(35)31-2)32-28(36)22-4-3-5-25(14-22)33-39(37,38)17-19-15-34(16-19)26(20-6-10-23(29)11-7-20)21-8-12-24(30)13-9-21/h3-14,18-19,26,33H,15-17H2,1-2H3,(H,31,35)(H,32,36)/t18-/m0/s1
InChIKeyJJLYWGNWNOETAN-SFHVURJKSA-N
XLogP4.32
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
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]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide (CID 66864635) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide is CNC(=O)[C@H](C)NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is JJLYWGNWNOETAN-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S/c1-18(27(35)31-2)32-28(36)22-4-3-5-25(14-22)33-39(37,38)17-19-15-34(16-19)26(20-6-10-23(29)11-7-20)21-8-12-24(30)13-9-21/h3-14,18-19,26,33H,15-17H2,1-2H3,(H,31,35)(H,32,36)/t18-/m0/s1.
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 589.55 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 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]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 66864635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).