2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide

C15H13N3O5S — CID 10641372

IUPAC2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
SMILESCNC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5S/c1-16-15(19)14-12(18(22)23)7-11(17(20)21)8-13(14)24-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)
InChIKeyYIJXRQKENYYXEY-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.15
Rot. Bonds6

About 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide

2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide (PubChem CID 10641372) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
PubChem CID10641372
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
SMILESCNC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5S/c1-16-15(19)14-12(18(22)23)7-11(17(20)21)8-13(14)24-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19)
InChIKeyYIJXRQKENYYXEY-UHFFFAOYSA-N
XLogP3.15
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.15
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

2-benzylsulfanyl-N-tert-butyl-4,6-dinitrobenzamide
CID 10500538
4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
CID 10835328
N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
CID 10693566
2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
CID 10670857
4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
CID 5209734
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
azane;2,4,6-trinitrobenzoic acid
CID 173315139
(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141
2,4,6-trinitrobenzoic acid
CID 8518
1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
CID 59451769

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide?
The IUPAC name of 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide (CID 10641372) is 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide?
The canonical SMILES for 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide is CNC(=O)c1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide?
The InChIKey is YIJXRQKENYYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-16-15(19)14-12(18(22)23)7-11(17(20)21)8-13(14)24-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,16,19).
What are the key properties of 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide?
2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide has a molecular weight of 347.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide is sourced from PubChem (CID 10641372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).