N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide

C14H10N4O8S — CID 71403885

IUPACN-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
SMILESCOc1cc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O8S/c1-26-9-5-11(18(24)25)14(15-7-19)13(6-9)27-12-3-2-8(16(20)21)4-10(12)17(22)23/h2-7H,1H3,(H,15,19)
InChIKeyDULUXSJHHXJGCD-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.14
Rot. Bonds8

About N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide

N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide (PubChem CID 71403885) has the molecular formula C14H10N4O8S and a molecular weight of 394.32 g/mol. Its IUPAC name is N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide.

Molecular Properties

Compound NameN-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
PubChem CID71403885
Molecular FormulaC14H10N4O8S
Molecular Weight394.32 g/mol
Exact Mass394.02
IUPAC NameN-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
SMILESCOc1cc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N4O8S/c1-26-9-5-11(18(24)25)14(15-7-19)13(6-9)27-12-3-2-8(16(20)21)4-10(12)17(22)23/h2-7H,1H3,(H,15,19)
InChIKeyDULUXSJHHXJGCD-UHFFFAOYSA-N
XLogP3.14
TPSA167.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,6-dichloro-2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide
CID 10474470
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
4-(2,4-dinitrophenyl)sulfanyl-1-methyl-2-nitrobenzene
CID 57359203
N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
5-(2,4-dinitrophenyl)sulfanyl-1H-pyrrole-2-carbaldehyde
CID 23582915
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide?
The IUPAC name of N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide (CID 71403885) is N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide.
What is the SMILES notation for N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide?
The canonical SMILES for N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide is COc1cc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide?
The InChIKey is DULUXSJHHXJGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O8S/c1-26-9-5-11(18(24)25)14(15-7-19)13(6-9)27-12-3-2-8(16(20)21)4-10(12)17(22)23/h2-7H,1H3,(H,15,19).
What are the key properties of N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide?
N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide has a molecular weight of 394.32 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide is sourced from PubChem (CID 71403885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).