N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide

C26H23N3O5S — CID 54103004

IUPACN-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C)n2-c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O5S/c1-18-8-13-23(14-9-18)35(33,34)27-17-22-11-10-19(2)28(22)25-15-12-21(29(31)32)16-24(25)26(30)20-6-4-3-5-7-20/h3-16,27H,17H2,1-2H3
InChIKeyNBUZEXCNZASVGO-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.71
Rot. Bonds8

About N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 54103004) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID54103004
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC NameN-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C)n2-c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O5S/c1-18-8-13-23(14-9-18)35(33,34)27-17-22-11-10-19(2)28(22)25-15-12-21(29(31)32)16-24(25)26(30)20-6-4-3-5-7-20/h3-16,27H,17H2,1-2H3
InChIKeyNBUZEXCNZASVGO-UHFFFAOYSA-N
XLogP4.71
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
3-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 108573729
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521624
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
N-[[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 102500653
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
CID 174955063
N-[[1-benzyl-4-[1-hydroxy-3-(3-nitrophenyl)propyl]-5-propan-2-ylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 143768108
N-[2-[4-[(4-methylphenyl)sulfonylamino]anilino]-2-oxoethyl]-3-nitrobenzamide
CID 55346094

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide (CID 54103004) is N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(C)n2-c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is NBUZEXCNZASVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-18-8-13-23(14-9-18)35(33,34)27-17-22-11-10-19(2)28(22)25-15-12-21(29(31)32)16-24(25)26(30)20-6-4-3-5-7-20/h3-16,27H,17H2,1-2H3.
What are the key properties of N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 489.55 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54103004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).