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

C27H27Cl2FN4O4S — CID 74832589

IUPACN-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C27H27Cl2FN4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyHWPZKHGZKLHOEM-UHFFFAOYSA-N
MW593.51 g/mol
LogP3.98
Rot. Bonds9

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

N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 74832589) has the molecular formula C27H27Cl2FN4O4S and a molecular weight of 593.51 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
PubChem CID74832589
Molecular FormulaC27H27Cl2FN4O4S
Molecular Weight593.51 g/mol
Exact Mass592.11
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
SMILESCC(NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O
InChIInChI=1S/C27H27Cl2FN4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyHWPZKHGZKLHOEM-UHFFFAOYSA-N
XLogP3.98
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 74832589) is N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is CC(NC(=O)c1cc(F)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-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The InChIKey is HWPZKHGZKLHOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 593.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 74832589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).