2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide

C16H15IN4O5S — CID 126031270

IUPAC2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1
InChIInChI=1S/C16H15IN4O5S/c1-27(25,26)20(14-8-4-13(17)5-9-14)11-16(22)19-18-10-12-2-6-15(7-3-12)21(23)24/h2-10H,11H2,1H3,(H,19,22)/b18-10-
InChIKeyNLSLYDDGPPHGEA-ZDLGFXPLSA-N
MW502.29 g/mol
LogP2.12
Rot. Bonds7

About 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 126031270) has the molecular formula C16H15IN4O5S and a molecular weight of 502.29 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID126031270
Molecular FormulaC16H15IN4O5S
Molecular Weight502.29 g/mol
Exact Mass501.98
IUPAC Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1
InChIInChI=1S/C16H15IN4O5S/c1-27(25,26)20(14-8-4-13(17)5-9-14)11-16(22)19-18-10-12-2-6-15(7-3-12)21(23)24/h2-10H,11H2,1H3,(H,19,22)/b18-10-
InChIKeyNLSLYDDGPPHGEA-ZDLGFXPLSA-N
XLogP2.12
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43879651
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126031329
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126033644
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192300
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 43880719
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588758
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030514
N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126035170
2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4045185
2-(4-methyl-N-methylsulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876872

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide (CID 126031270) is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is NLSLYDDGPPHGEA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15IN4O5S/c1-27(25,26)20(14-8-4-13(17)5-9-14)11-16(22)19-18-10-12-2-6-15(7-3-12)21(23)24/h2-10H,11H2,1H3,(H,19,22)/b18-10-.
What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide?
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 502.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126031270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).