4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide

C20H15N3O5S — CID 10835328

IUPAC4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c24-20(21-15-9-5-2-6-10-15)19-17(22(25)26)11-16(12-18(19)23(27)28)29-13-14-7-3-1-4-8-14/h1-12H,13H2,(H,21,24)
InChIKeyASWAKSNQEJLMCW-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.05
Rot. Bonds7

About 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide

4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide (PubChem CID 10835328) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
PubChem CID10835328
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5S/c24-20(21-15-9-5-2-6-10-15)19-17(22(25)26)11-16(12-18(19)23(27)28)29-13-14-7-3-1-4-8-14/h1-12H,13H2,(H,21,24)
InChIKeyASWAKSNQEJLMCW-UHFFFAOYSA-N
XLogP5.05
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.05
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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Related Compounds

N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
CID 10693566
4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
CID 5209734
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
CID 10641372
2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
CID 10500538
4-[(4-methylphenyl)sulfanylmethyl]-N-(3-nitrophenyl)benzamide
CID 1255671
2-benzylsulfanyl-N-(4-nitrophenyl)pyridine-3-carboxamide
CID 10406534
4-[(2,4,6-trinitrobenzoyl)amino]benzoic acid
CID 151925186
2,4-dinitro-6-phenoxy-N-phenylbenzamide
CID 10714726
3-deuterio-2-nitro-N-phenylbenzamide
CID 175816152
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide?
The IUPAC name of 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide (CID 10835328) is 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide.
What is the SMILES notation for 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide?
The canonical SMILES for 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide is O=C(Nc1ccccc1)c1c([N+](=O)[O-])cc(SCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide?
The InChIKey is ASWAKSNQEJLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c24-20(21-15-9-5-2-6-10-15)19-17(22(25)26)11-16(12-18(19)23(27)28)29-13-14-7-3-1-4-8-14/h1-12H,13H2,(H,21,24).
What are the key properties of 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide?
4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide has a molecular weight of 409.42 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide is sourced from PubChem (CID 10835328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).