(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C23H24ClN3O7S — CID 88791526

IUPAC(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)CC2=CCC=CC2)C1S(=O)Cl
InChIInChI=1S/C23H24ClN3O7S/c1-14(2)20(23(30)34-13-16-8-10-17(11-9-16)27(31)32)26-21(29)19(22(26)35(24)33)25-18(28)12-15-6-4-3-5-7-15/h3-4,7-11,19-20,22H,1,5-6,12-13H2,2H3,(H,25,28)
InChIKeyQNYVBUDGNNEQEI-UHFFFAOYSA-N
MW521.98 g/mol
LogP2.80
Rot. Bonds10

About (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 88791526) has the molecular formula C23H24ClN3O7S and a molecular weight of 521.98 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID88791526
Molecular FormulaC23H24ClN3O7S
Molecular Weight521.98 g/mol
Exact Mass521.10
IUPAC Name(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)CC2=CCC=CC2)C1S(=O)Cl
InChIInChI=1S/C23H24ClN3O7S/c1-14(2)20(23(30)34-13-16-8-10-17(11-9-16)27(31)32)26-21(29)19(22(26)35(24)33)25-18(28)12-15-6-4-3-5-7-15/h3-4,7-11,19-20,22H,1,5-6,12-13H2,2H3,(H,25,28)
InChIKeyQNYVBUDGNNEQEI-UHFFFAOYSA-N
XLogP2.80
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 88791526) is (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)CC2=CCC=CC2)C1S(=O)Cl.
What is the InChIKey of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is QNYVBUDGNNEQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O7S/c1-14(2)20(23(30)34-13-16-8-10-17(11-9-16)27(31)32)26-21(29)19(22(26)35(24)33)25-18(28)12-15-6-4-3-5-7-15/h3-4,7-11,19-20,22H,1,5-6,12-13H2,2H3,(H,25,28).
What are the key properties of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 521.98 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 88791526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).