N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide

C22H20N4O6S — CID 2943499

IUPACN-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O6S/c1-16(27)23-17-7-9-18(10-8-17)24-22(28)15-25(19-11-13-20(14-12-19)26(29)30)33(31,32)21-5-3-2-4-6-21/h2-14H,15H2,1H3,(H,23,27)(H,24,28)
InChIKeyIBKGQEDRVDLCCT-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.39
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide

N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide (PubChem CID 2943499) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide
PubChem CID2943499
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC NameN-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N4O6S/c1-16(27)23-17-7-9-18(10-8-17)24-22(28)15-25(19-11-13-20(14-12-19)26(29)30)33(31,32)21-5-3-2-4-6-21/h2-14H,15H2,1H3,(H,23,27)(H,24,28)
InChIKeyIBKGQEDRVDLCCT-UHFFFAOYSA-N
XLogP3.39
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide (CID 2943499) is N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide is CC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide?
The InChIKey is IBKGQEDRVDLCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c1-16(27)23-17-7-9-18(10-8-17)24-22(28)15-25(19-11-13-20(14-12-19)26(29)30)33(31,32)21-5-3-2-4-6-21/h2-14H,15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide?
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide has a molecular weight of 468.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-4-nitroanilino]acetamide is sourced from PubChem (CID 2943499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).