2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

C23H22N4O6S — CID 126034061

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccccc1OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O6S/c1-34(31,32)26(20-11-7-12-21(14-20)27(29)30)16-23(28)25-24-15-19-10-5-6-13-22(19)33-17-18-8-3-2-4-9-18/h2-15H,16-17H2,1H3,(H,25,28)/b24-15-
InChIKeyMEBXFTHKWQLDMZ-IWIPYMOSSA-N
MW482.52 g/mol
LogP3.09
Rot. Bonds10

About 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 126034061) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID126034061
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccccc1OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O6S/c1-34(31,32)26(20-11-7-12-21(14-20)27(29)30)16-23(28)25-24-15-19-10-5-6-13-22(19)33-17-18-8-3-2-4-9-18/h2-15H,16-17H2,1H3,(H,25,28)/b24-15-
InChIKeyMEBXFTHKWQLDMZ-IWIPYMOSSA-N
XLogP3.09
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6876860
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 126032717
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6867768
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6032431
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
3-nitro-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517374
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98093408
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191405
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126030817
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126233278

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide (CID 126034061) is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1ccccc1OCc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is MEBXFTHKWQLDMZ-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-34(31,32)26(20-11-7-12-21(14-20)27(29)30)16-23(28)25-24-15-19-10-5-6-13-22(19)33-17-18-8-3-2-4-9-18/h2-15H,16-17H2,1H3,(H,25,28)/b24-15-.
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 482.52 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126034061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).