3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide

C16H17N3O5S — CID 4181109

IUPAC3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O5S/c1-12-2-8-15(9-3-12)25(23,24)17-11-10-16(20)18-13-4-6-14(7-5-13)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyUDJRFSJRVFRIEY-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.21
Rot. Bonds7

About 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide

3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide (PubChem CID 4181109) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
PubChem CID4181109
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O5S/c1-12-2-8-15(9-3-12)25(23,24)17-11-10-16(20)18-13-4-6-14(7-5-13)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeyUDJRFSJRVFRIEY-UHFFFAOYSA-N
XLogP2.21
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.21
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-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
3-[(4-nitrophenyl)sulfonylamino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 17192958
1-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-[2-[(4-nitrophenyl)carbamoylamino]ethyl]amino]ethyl]-3-(4-nitrophenyl)urea
CID 136777572
N-(4-anilinophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46554404
methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
3-[(4-methylphenyl)sulfonylamino]-N-(4-propylphenyl)propanamide
CID 9294290
methyl-[1-(4-methylanilino)ethylidene]-[2-[(4-nitrophenyl)sulfonylamino]ethyl]azanium
CID 10951412
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide (CID 4181109) is 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide?
The InChIKey is UDJRFSJRVFRIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-12-2-8-15(9-3-12)25(23,24)17-11-10-16(20)18-13-4-6-14(7-5-13)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide?
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide has a molecular weight of 363.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 4181109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).