3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide

C21H18BrN3O5S — CID 50740445

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18BrN3O5S/c22-16-6-12-19(13-7-16)31(29,30)24-20(15-4-2-1-3-5-15)14-21(26)23-17-8-10-18(11-9-17)25(27)28/h1-13,20,24H,14H2,(H,23,26)
InChIKeyURYAYOXEJZNJQQ-UHFFFAOYSA-N
MW504.36 g/mol
LogP4.41
Rot. Bonds8

About 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide

3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 50740445) has the molecular formula C21H18BrN3O5S and a molecular weight of 504.36 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
PubChem CID50740445
Molecular FormulaC21H18BrN3O5S
Molecular Weight504.36 g/mol
Exact Mass503.02
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
SMILESO=C(CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18BrN3O5S/c22-16-6-12-19(13-7-16)31(29,30)24-20(15-4-2-1-3-5-15)14-21(26)23-17-8-10-18(11-9-17)25(27)28/h1-13,20,24H,14H2,(H,23,26)
InChIKeyURYAYOXEJZNJQQ-UHFFFAOYSA-N
XLogP4.41
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(4-bromophenyl)sulfonylamino]-N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 50740454
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
CID 135052001
(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126010101
N-(4-bromophenyl)-3-(furan-2-yl)-3-(4-nitroanilino)propanamide
CID 25095327
3-[(4-bromophenyl)sulfonylamino]-3-phenyl-N,N-dipropylpropanamide
CID 50740399
(3R)-3-acetamido-3-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752777
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126344002
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide
CID 25095580

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide (CID 50740445) is 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide is O=C(CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
The InChIKey is URYAYOXEJZNJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5S/c22-16-6-12-19(13-7-16)31(29,30)24-20(15-4-2-1-3-5-15)14-21(26)23-17-8-10-18(11-9-17)25(27)28/h1-13,20,24H,14H2,(H,23,26).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide?
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 504.36 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 50740445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).