N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide

C19H22N2O5S — CID 46707517

IUPACN-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-3-4-5-6-19(22)20-15-7-11-17(12-8-15)27(25,26)18-13-9-16(10-14-18)21(23)24/h7-14H,2-6H2,1H3,(H,20,22)
InChIKeyPMEJDQALAUDPNG-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.34
Rot. Bonds9

About N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide

N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide (PubChem CID 46707517) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
PubChem CID46707517
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC NameN-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-3-4-5-6-19(22)20-15-7-11-17(12-8-15)27(25,26)18-13-9-16(10-14-18)21(23)24/h7-14H,2-6H2,1H3,(H,20,22)
InChIKeyPMEJDQALAUDPNG-UHFFFAOYSA-N
XLogP4.34
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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N-[4-[(4-nitrophenyl)methylamino]phenyl]decanamide
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4-chloro-N-(4-nitrophenyl)butanamide
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N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
3-(2-chlorophenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]propanamide
CID 29252079
[4-(4-nitrophenyl)sulfonylphenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide?
The IUPAC name of N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide (CID 46707517) is N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide?
The canonical SMILES for N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide is CCCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide?
The InChIKey is PMEJDQALAUDPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-2-3-4-5-6-19(22)20-15-7-11-17(12-8-15)27(25,26)18-13-9-16(10-14-18)21(23)24/h7-14H,2-6H2,1H3,(H,20,22).
What are the key properties of N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide?
N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide has a molecular weight of 390.46 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)sulfonylphenyl]heptanamide is sourced from PubChem (CID 46707517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).