N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide

C27H26N4O6S2 — CID 23346396

IUPACN-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1C(=O)NC1CC(SCc1ccccc1[N+](=O)[O-])SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H26N4O6S2/c32-24(14-18-8-2-1-3-9-18)29-26-21(28-27(26)33)15-25(38-16-19-10-4-6-12-22(19)30(34)35)39-17-20-11-5-7-13-23(20)31(36)37/h1-13,21,25-26H,14-17H2,(H,28,33)(H,29,32)
InChIKeyQJUPCVVOQYCDRX-UHFFFAOYSA-N
MW566.66 g/mol
LogP4.61
Rot. Bonds13

About N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide

N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide (PubChem CID 23346396) has the molecular formula C27H26N4O6S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide
PubChem CID23346396
Molecular FormulaC27H26N4O6S2
Molecular Weight566.66 g/mol
Exact Mass566.13
IUPAC NameN-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC1C(=O)NC1CC(SCc1ccccc1[N+](=O)[O-])SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H26N4O6S2/c32-24(14-18-8-2-1-3-9-18)29-26-21(28-27(26)33)15-25(38-16-19-10-4-6-12-22(19)30(34)35)39-17-20-11-5-7-13-23(20)31(36)37/h1-13,21,25-26H,14-17H2,(H,28,33)(H,29,32)
InChIKeyQJUPCVVOQYCDRX-UHFFFAOYSA-N
XLogP4.61
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide (CID 23346396) is N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NC1C(=O)NC1CC(SCc1ccccc1[N+](=O)[O-])SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide?
The InChIKey is QJUPCVVOQYCDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6S2/c32-24(14-18-8-2-1-3-9-18)29-26-21(28-27(26)33)15-25(38-16-19-10-4-6-12-22(19)30(34)35)39-17-20-11-5-7-13-23(20)31(36)37/h1-13,21,25-26H,14-17H2,(H,28,33)(H,29,32).
What are the key properties of N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide?
N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide has a molecular weight of 566.66 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 23346396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).