2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide

C17H17N5O7S — CID 126033899

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O7S/c1-12(13-6-8-14(9-7-13)21(24)25)18-19-17(23)11-20(30(2,28)29)15-4-3-5-16(10-15)22(26)27/h3-10H,11H2,1-2H3,(H,19,23)/b18-12-
InChIKeyCHGZQXPOMXCGTL-PDGQHHTCSA-N
MW435.42 g/mol
LogP1.81
Rot. Bonds8

About 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 126033899) has the molecular formula C17H17N5O7S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
PubChem CID126033899
Molecular FormulaC17H17N5O7S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O7S/c1-12(13-6-8-14(9-7-13)21(24)25)18-19-17(23)11-20(30(2,28)29)15-4-3-5-16(10-15)22(26)27/h3-10H,11H2,1-2H3,(H,19,23)/b18-12-
InChIKeyCHGZQXPOMXCGTL-PDGQHHTCSA-N
XLogP1.81
TPSA165.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.81
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

N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
2-(3-methyl-N-methylsulfonylanilino)-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879603
N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126031778
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126033834
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589076
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126148217
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589050
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 126032717
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
CID 126030461
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide (CID 126033899) is 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is CHGZQXPOMXCGTL-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H17N5O7S/c1-12(13-6-8-14(9-7-13)21(24)25)18-19-17(23)11-20(30(2,28)29)15-4-3-5-16(10-15)22(26)27/h3-10H,11H2,1-2H3,(H,19,23)/b18-12-.
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 435.42 g/mol, XLogP of 1.81, 8 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)-1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 126033899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).