3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide

C16H16BrN3O5S — CID 17192374

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O5S/c1-11-2-5-13(20(22)23)10-15(11)19-16(21)8-9-18-26(24,25)14-6-3-12(17)4-7-14/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyHHFYJBGXFDNOOK-UHFFFAOYSA-N
MW442.29 g/mol
LogP2.97
Rot. Bonds7

About 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide

3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 17192374) has the molecular formula C16H16BrN3O5S and a molecular weight of 442.29 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID17192374
Molecular FormulaC16H16BrN3O5S
Molecular Weight442.29 g/mol
Exact Mass441.00
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O5S/c1-11-2-5-13(20(22)23)10-15(11)19-16(21)8-9-18-26(24,25)14-6-3-12(17)4-7-14/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyHHFYJBGXFDNOOK-UHFFFAOYSA-N
XLogP2.97
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 52.97
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

N-(2-methyl-5-nitrophenyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 126245131
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-[(4-chlorophenyl)sulfonylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 17225629
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
N-(4-bromo-2-methylphenyl)-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 17225649
3-[(4-bromophenyl)sulfonylamino]-N-(2-fluoro-4-methylphenyl)propanamide
CID 26687643
3-[(4-bromophenyl)sulfonylamino]-N-(2,4,5-trichlorophenyl)propanamide
CID 17192350
N-(2-chloro-4-methylphenyl)-3-[(2-methyl-4-nitrophenyl)sulfonylamino]propanamide
CID 86884405
3-[(4-bromophenyl)sulfonylamino]-N-(2-cyanophenyl)propanamide
CID 17192424
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide (CID 17192374) is 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is HHFYJBGXFDNOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S/c1-11-2-5-13(20(22)23)10-15(11)19-16(21)8-9-18-26(24,25)14-6-3-12(17)4-7-14/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 442.29 g/mol, XLogP of 2.97, 7 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-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 17192374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).