N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide

C15H15N3O5S — CID 894008

IUPACN-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
SMILESCN(c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O
InChIInChI=1S/C15H15N3O5S/c1-17(24(2,22)23)13-7-4-6-12(10-13)16-15(19)11-5-3-8-14(9-11)18(20)21/h3-10H,1-2H3,(H,16,19)
InChIKeyJBKFUAQXAUKTKI-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.24
Rot. Bonds5

About N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide

N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide (PubChem CID 894008) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
PubChem CID894008
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC NameN-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
SMILESCN(c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O
InChIInChI=1S/C15H15N3O5S/c1-17(24(2,22)23)13-7-4-6-12(10-13)16-15(19)11-5-3-8-14(9-11)18(20)21/h3-10H,1-2H3,(H,16,19)
InChIKeyJBKFUAQXAUKTKI-UHFFFAOYSA-N
XLogP2.24
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide (CID 894008) is N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide is CN(c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
The InChIKey is JBKFUAQXAUKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-17(24(2,22)23)13-7-4-6-12(10-13)16-15(19)11-5-3-8-14(9-11)18(20)21/h3-10H,1-2H3,(H,16,19).
What are the key properties of N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide?
N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide has a molecular weight of 349.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 894008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).