N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide

C15H23N3O3S — CID 24650060

IUPACN-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(C(C)C)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3S/c1-10(2)13(17(3)4)9-16-15(19)11-6-7-14(22-5)12(8-11)18(20)21/h6-8,10,13H,9H2,1-5H3,(H,16,19)
InChIKeyHQOMKYGIKJOKJK-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.63
Rot. Bonds7

About N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 24650060) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID24650060
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)NCC(C(C)C)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3S/c1-10(2)13(17(3)4)9-16-15(19)11-6-7-14(22-5)12(8-11)18(20)21/h6-8,10,13H,9H2,1-5H3,(H,16,19)
InChIKeyHQOMKYGIKJOKJK-UHFFFAOYSA-N
XLogP2.63
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.63
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-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide (CID 24650060) is N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)NCC(C(C)C)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is HQOMKYGIKJOKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-10(2)13(17(3)4)9-16-15(19)11-6-7-14(22-5)12(8-11)18(20)21/h6-8,10,13H,9H2,1-5H3,(H,16,19).
What are the key properties of N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 325.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 24650060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).