2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide

C16H17N3O3S — CID 2807263

IUPAC2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide
SMILESCC(C)(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1
InChIInChI=1S/C16H17N3O3S/c1-16(2,3)23-14-5-4-12(19(21)22)10-13(14)15(20)18-11-6-8-17-9-7-11/h4-10H,1-3H3,(H,17,18,20)
InChIKeyKZEAUFHWSQNACX-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.13
Rot. Bonds4

About 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide

2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide (PubChem CID 2807263) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide
PubChem CID2807263
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide
SMILESCC(C)(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1
InChIInChI=1S/C16H17N3O3S/c1-16(2,3)23-14-5-4-12(19(21)22)10-13(14)15(20)18-11-6-8-17-9-7-11/h4-10H,1-3H3,(H,17,18,20)
InChIKeyKZEAUFHWSQNACX-UHFFFAOYSA-N
XLogP4.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.13
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'}

Analyze 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide?
The IUPAC name of 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide (CID 2807263) is 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide?
The canonical SMILES for 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide is CC(C)(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1.
What is the InChIKey of 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide?
The InChIKey is KZEAUFHWSQNACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-16(2,3)23-14-5-4-12(19(21)22)10-13(14)15(20)18-11-6-8-17-9-7-11/h4-10H,1-3H3,(H,17,18,20).
What are the key properties of 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide?
2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide has a molecular weight of 331.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5-nitro-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 2807263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).