2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide

C23H27N5O7S — CID 126030817

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCC(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O7S/c1-36(33,34)27(19-6-5-7-20(14-19)28(31)32)16-22(29)25-24-15-18-8-10-21(11-9-18)35-17-23(30)26-12-3-2-4-13-26/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H,25,29)/b24-15-
InChIKeyCFNDVZPDWZKELP-IWIPYMOSSA-N
MW517.56 g/mol
LogP1.90
Rot. Bonds10

About 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide (PubChem CID 126030817) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
PubChem CID126030817
Molecular FormulaC23H27N5O7S
Molecular Weight517.56 g/mol
Exact Mass517.16
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCC(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N5O7S/c1-36(33,34)27(19-6-5-7-20(14-19)28(31)32)16-22(29)25-24-15-18-8-10-21(11-9-18)35-17-23(30)26-12-3-2-4-13-26/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H,25,29)/b24-15-
InChIKeyCFNDVZPDWZKELP-IWIPYMOSSA-N
XLogP1.90
TPSA151.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethyl-N-methylsulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126032698
N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126031778
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 126032717
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126034798
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 43878631
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192300
N-[(E)-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 46502216
N-[(Z)-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 92652570
2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 43879695
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide (CID 126030817) is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1ccc(OCC(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is CFNDVZPDWZKELP-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-36(33,34)27(19-6-5-7-20(14-19)28(31)32)16-22(29)25-24-15-18-8-10-21(11-9-18)35-17-23(30)26-12-3-2-4-13-26/h5-11,14-15H,2-4,12-13,16-17H2,1H3,(H,25,29)/b24-15-.
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 517.56 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126030817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).