N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide

C17H18N2O3S — CID 1475015

IUPACN-tert-butyl-3-nitro-4-phenylsulfanylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3S/c1-17(2,3)18-16(20)12-9-10-15(14(11-12)19(21)22)23-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,20)
InChIKeyHQMUXLRASKQXRC-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.27
Rot. Bonds4

About N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide

N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide (PubChem CID 1475015) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-nitro-4-phenylsulfanylbenzamide
PubChem CID1475015
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-tert-butyl-3-nitro-4-phenylsulfanylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O3S/c1-17(2,3)18-16(20)12-9-10-15(14(11-12)19(21)22)23-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,20)
InChIKeyHQMUXLRASKQXRC-UHFFFAOYSA-N
XLogP4.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-3-nitro-4-phenylsulfanylbenzamide?
The IUPAC name of N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide (CID 1475015) is N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide.
What is the SMILES notation for N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide?
The canonical SMILES for N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide is CC(C)(C)NC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide?
The InChIKey is HQMUXLRASKQXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-17(2,3)18-16(20)12-9-10-15(14(11-12)19(21)22)23-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,20).
What are the key properties of N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide?
N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide has a molecular weight of 330.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-nitro-4-phenylsulfanylbenzamide is sourced from PubChem (CID 1475015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).