N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C17H24N4O5S — CID 126031778

IUPACN-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=C1CCCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O5S/c1-27(25,26)20(15-10-7-11-16(12-15)21(23)24)13-17(22)19-18-14-8-5-3-2-4-6-9-14/h7,10-12H,2-6,8-9,13H2,1H3,(H,19,22)
InChIKeyNMYBDFFHNSFNAA-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.58
Rot. Bonds6

About N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 126031778) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
PubChem CID126031778
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC NameN-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NN=C1CCCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H24N4O5S/c1-27(25,26)20(15-10-7-11-16(12-15)21(23)24)13-17(22)19-18-14-8-5-3-2-4-6-9-14/h7,10-12H,2-6,8-9,13H2,1H3,(H,19,22)
InChIKeyNMYBDFFHNSFNAA-UHFFFAOYSA-N
XLogP2.58
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126033899
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1317768
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
N-(3,5-dimethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126035156
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]acetamide
CID 126030817
N-[(2-methylphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1303570
2-(N-methylsulfonyl-3-nitroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 126032717
N-(cyclododecylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2854777
N-[(4-methoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1310886
2-(N-methylsulfonyl-3-nitroanilino)-N-pyridin-3-ylacetamide
CID 1309445
N-(3,4-dichlorophenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 126274559
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(cycloheptylideneamino)acetamide
CID 1370011

Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The IUPAC name of N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 126031778) is N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide.
What is the SMILES notation for N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The canonical SMILES for N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is CS(=O)(=O)N(CC(=O)NN=C1CCCCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
The InChIKey is NMYBDFFHNSFNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-27(25,26)20(15-10-7-11-16(12-15)21(23)24)13-17(22)19-18-14-8-5-3-2-4-6-9-14/h7,10-12H,2-6,8-9,13H2,1H3,(H,19,22).
What are the key properties of N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide?
N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylideneamino)-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 126031778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).