2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide

C24H21N5O5S — CID 177349055

IUPAC2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide
SMILESO=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCc1ccc(-c2cnc([N+](=O)[O-])[nH]2)cc1
InChIInChI=1S/C24H21N5O5S/c30-23(25-15-18-6-10-19(11-7-18)22-16-26-24(27-22)29(31)32)14-17-8-12-20(13-9-17)28-35(33,34)21-4-2-1-3-5-21/h1-13,16,28H,14-15H2,(H,25,30)(H,26,27)
InChIKeyFQLYRUQBAXFADO-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.64
Rot. Bonds9

About 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide

2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide (PubChem CID 177349055) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide
PubChem CID177349055
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide
SMILESO=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCc1ccc(-c2cnc([N+](=O)[O-])[nH]2)cc1
InChIInChI=1S/C24H21N5O5S/c30-23(25-15-18-6-10-19(11-7-18)22-16-26-24(27-22)29(31)32)14-17-8-12-20(13-9-17)28-35(33,34)21-4-2-1-3-5-21/h1-13,16,28H,14-15H2,(H,25,30)(H,26,27)
InChIKeyFQLYRUQBAXFADO-UHFFFAOYSA-N
XLogP3.64
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
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 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide (CID 177349055) is 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide is O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCc1ccc(-c2cnc([N+](=O)[O-])[nH]2)cc1.
What is the InChIKey of 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide?
The InChIKey is FQLYRUQBAXFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c30-23(25-15-18-6-10-19(11-7-18)22-16-26-24(27-22)29(31)32)14-17-8-12-20(13-9-17)28-35(33,34)21-4-2-1-3-5-21/h1-13,16,28H,14-15H2,(H,25,30)(H,26,27).
What are the key properties of 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide?
2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide has a molecular weight of 491.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonamido)phenyl]-N-[[4-(2-nitro-1H-imidazol-5-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 177349055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).