N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide

C14H12N2O4S — CID 134869887

IUPACN-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide
SMILESCOc1ccc(Sc2ccccc2NC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4S/c1-20-10-6-7-14(12(8-10)16(18)19)21-13-5-3-2-4-11(13)15-9-17/h2-9H,1H3,(H,15,17)
InChIKeyNOGAQKNDPGLKFT-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.32
Rot. Bonds6

About N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide

N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide (PubChem CID 134869887) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide.

Molecular Properties

Compound NameN-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide
PubChem CID134869887
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC NameN-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide
SMILESCOc1ccc(Sc2ccccc2NC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4S/c1-20-10-6-7-14(12(8-10)16(18)19)21-13-5-3-2-4-11(13)15-9-17/h2-9H,1H3,(H,15,17)
InChIKeyNOGAQKNDPGLKFT-UHFFFAOYSA-N
XLogP3.32
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide?
The IUPAC name of N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide (CID 134869887) is N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide.
What is the SMILES notation for N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide?
The canonical SMILES for N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide is COc1ccc(Sc2ccccc2NC=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide?
The InChIKey is NOGAQKNDPGLKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-20-10-6-7-14(12(8-10)16(18)19)21-13-5-3-2-4-11(13)15-9-17/h2-9H,1H3,(H,15,17).
What are the key properties of N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide?
N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide has a molecular weight of 304.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-2-nitrophenyl)sulfanylphenyl]formamide is sourced from PubChem (CID 134869887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).