N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide

C15H15N3O5S — CID 47893030

IUPACN-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCc1cccc(CNC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H15N3O5S/c1-10-4-3-5-12(17-10)9-16-15(19)11-6-13(18(20)21)8-14(7-11)24(2,22)23/h3-8H,9H2,1-2H3,(H,16,19)
InChIKeyJTBUAVZRFXMIEF-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.63
Rot. Bonds5

About N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide

N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 47893030) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
PubChem CID47893030
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC NameN-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
SMILESCc1cccc(CNC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H15N3O5S/c1-10-4-3-5-12(17-10)9-16-15(19)11-6-13(18(20)21)8-14(7-11)24(2,22)23/h3-8H,9H2,1-2H3,(H,16,19)
InChIKeyJTBUAVZRFXMIEF-UHFFFAOYSA-N
XLogP1.63
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide (CID 47893030) is N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide is Cc1cccc(CNC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)n1.
What is the InChIKey of N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is JTBUAVZRFXMIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-10-4-3-5-12(17-10)9-16-15(19)11-6-13(18(20)21)8-14(7-11)24(2,22)23/h3-8H,9H2,1-2H3,(H,16,19).
What are the key properties of N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide?
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 349.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 47893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).