N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide

C28H29BrCl2N4O4S — CID 74952237

IUPACN-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide
SMILESCCC(NC(=O)c1cc(Br)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C28H29BrCl2N4O4S/c1-3-25(27(32)36)33-28(37)19-12-20(29)14-23(13-19)35(40(2,38)39)24-15-34(16-24)26(17-4-8-21(30)9-5-17)18-6-10-22(31)11-7-18/h4-14,24-26H,3,15-16H2,1-2H3,(H2,32,36)(H,33,37)
InChIKeyXRKZJTHBNKLYHA-UHFFFAOYSA-N
MW668.44 g/mol
LogP4.99
Rot. Bonds10

About N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide

N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide (PubChem CID 74952237) has the molecular formula C28H29BrCl2N4O4S and a molecular weight of 668.44 g/mol. Its IUPAC name is N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide
PubChem CID74952237
Molecular FormulaC28H29BrCl2N4O4S
Molecular Weight668.44 g/mol
Exact Mass666.05
IUPAC NameN-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide
SMILESCCC(NC(=O)c1cc(Br)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C28H29BrCl2N4O4S/c1-3-25(27(32)36)33-28(37)19-12-20(29)14-23(13-19)35(40(2,38)39)24-15-34(16-24)26(17-4-8-21(30)9-5-17)18-6-10-22(31)11-7-18/h4-14,24-26H,3,15-16H2,1-2H3,(H2,32,36)(H,33,37)
InChIKeyXRKZJTHBNKLYHA-UHFFFAOYSA-N
XLogP4.99
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.44
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide
CID 74952499
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
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-fluorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
CID 74951282
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 44814977
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzamide
CID 68638584
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-hydroxy-2-pyridin-4-ylethyl)benzamide
CID 67239291
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-pyridin-2-ylbenzamide
CID 44815142
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide
CID 68630955
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-5-fluorobenzamide
CID 67239428
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzamide
CID 66864431
2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-bromobenzoyl]amino]propanoic acid
CID 66865079

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide?
The IUPAC name of N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide (CID 74952237) is N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide.
What is the SMILES notation for N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide?
The canonical SMILES for N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide is CCC(NC(=O)c1cc(Br)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide?
The InChIKey is XRKZJTHBNKLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrCl2N4O4S/c1-3-25(27(32)36)33-28(37)19-12-20(29)14-23(13-19)35(40(2,38)39)24-15-34(16-24)26(17-4-8-21(30)9-5-17)18-6-10-22(31)11-7-18/h4-14,24-26H,3,15-16H2,1-2H3,(H2,32,36)(H,33,37).
What are the key properties of N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide?
N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide has a molecular weight of 668.44 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxobutan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-bromobenzamide is sourced from PubChem (CID 74952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).