N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H26N4O5S — CID 1353257

IUPACN-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCC1
InChIInChI=1S/C22H26N4O5S/c27-22(24-23-18-11-5-2-1-3-6-12-18)17-25(19-13-7-4-8-14-19)32(30,31)21-16-10-9-15-20(21)26(28)29/h4,7-10,13-16H,1-3,5-6,11-12,17H2,(H,24,27)
InChIKeyGJHXHLDGHWPLAN-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.01
Rot. Bonds7

About N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 1353257) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID1353257
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCC1
InChIInChI=1S/C22H26N4O5S/c27-22(24-23-18-11-5-2-1-3-6-12-18)17-25(19-13-7-4-8-14-19)32(30,31)21-16-10-9-15-20(21)26(28)29/h4,7-10,13-16H,1-3,5-6,11-12,17H2,(H,24,27)
InChIKeyGJHXHLDGHWPLAN-UHFFFAOYSA-N
XLogP4.01
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 1353257) is N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NN=C1CCCCCCC1.
What is the InChIKey of N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is GJHXHLDGHWPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c27-22(24-23-18-11-5-2-1-3-6-12-18)17-25(19-13-7-4-8-14-19)32(30,31)21-16-10-9-15-20(21)26(28)29/h4,7-10,13-16H,1-3,5-6,11-12,17H2,(H,24,27).
What are the key properties of N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 458.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 1353257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).