2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide

C18H19N3O5S — CID 10500538

IUPAC2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
SMILESCC(C)(C)NC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-18(2,3)19-17(22)16-14(21(25)26)9-13(20(23)24)10-15(16)27-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyKTKPVOJLWAQMGE-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.32
Rot. Bonds6

About 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide

2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide (PubChem CID 10500538) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
PubChem CID10500538
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
SMILESCC(C)(C)NC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-18(2,3)19-17(22)16-14(21(25)26)9-13(20(23)24)10-15(16)27-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyKTKPVOJLWAQMGE-UHFFFAOYSA-N
XLogP4.32
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.32
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 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide?
The IUPAC name of 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide (CID 10500538) is 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide?
The canonical SMILES for 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide is CC(C)(C)NC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide?
The InChIKey is KTKPVOJLWAQMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-18(2,3)19-17(22)16-14(21(25)26)9-13(20(23)24)10-15(16)27-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide?
2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide has a molecular weight of 389.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide is sourced from PubChem (CID 10500538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).