N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide

C15H13N3O6S — CID 135052001

IUPACN'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
SMILESO=C(CC(=O)NS(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6S/c19-14(16-11-6-8-12(9-7-11)18(21)22)10-15(20)17-25(23,24)13-4-2-1-3-5-13/h1-9H,10H2,(H,16,19)(H,17,20)
InChIKeyDKLQEVJDDOYDQQ-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.43
Rot. Bonds6

About N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide

N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide (PubChem CID 135052001) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
PubChem CID135052001
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC NameN'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
SMILESO=C(CC(=O)NS(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6S/c19-14(16-11-6-8-12(9-7-11)18(21)22)10-15(20)17-25(23,24)13-4-2-1-3-5-13/h1-9H,10H2,(H,16,19)(H,17,20)
InChIKeyDKLQEVJDDOYDQQ-UHFFFAOYSA-N
XLogP1.43
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
(E)-N-(4-nitrophenyl)-4-phenylbut-3-enamide
CID 62706949
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide?
The IUPAC name of N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide (CID 135052001) is N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide is O=C(CC(=O)NS(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide?
The InChIKey is DKLQEVJDDOYDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c19-14(16-11-6-8-12(9-7-11)18(21)22)10-15(20)17-25(23,24)13-4-2-1-3-5-13/h1-9H,10H2,(H,16,19)(H,17,20).
What are the key properties of N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide?
N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide has a molecular weight of 363.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide is sourced from PubChem (CID 135052001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).