4-methoxy-N-(2-nitrophenyl)sulfanylaniline

C13H12N2O3S — CID 721337

IUPAC4-methoxy-N-(2-nitrophenyl)sulfanylaniline
SMILESCOc1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3S/c1-18-11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3
InChIKeyUZBCLGMTNMKXRS-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.72
Rot. Bonds5

About 4-methoxy-N-(2-nitrophenyl)sulfanylaniline

4-methoxy-N-(2-nitrophenyl)sulfanylaniline (PubChem CID 721337) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-methoxy-N-(2-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name4-methoxy-N-(2-nitrophenyl)sulfanylaniline
PubChem CID721337
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-methoxy-N-(2-nitrophenyl)sulfanylaniline
SMILESCOc1ccc(NSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O3S/c1-18-11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3
InChIKeyUZBCLGMTNMKXRS-UHFFFAOYSA-N
XLogP3.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Nitrophenoxy)benzenamine
CID 80251
N-(4-Methoxyphenyl)benzenesulfonamide
CID 345790
4-amino-N-(4-methoxyphenyl)benzene-1-sulfonamide
CID 578975
4-(4-nitrophenoxy)-N-phenylbenzenesulfonamide
CID 1116087
3-Amino-N-(4-methoxyphenyl)benzenesulfonamide
CID 2756466
3-nitro-N-(4-phenoxyphenyl)benzenesulfonamide
CID 2876244
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
2-[(2-Amino-5-ethoxyphenyl)disulfanyl]-4-ethoxyaniline
CID 4871174
Disulfide, bis(4-methoxy-2-nitrophenyl)
CID 84395
N-(2-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 835338
2-Amino-5-methoxybenzene-1-thiol
CID 235509
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 1492

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-nitrophenyl)sulfanylaniline?
The IUPAC name of 4-methoxy-N-(2-nitrophenyl)sulfanylaniline (CID 721337) is 4-methoxy-N-(2-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 4-methoxy-N-(2-nitrophenyl)sulfanylaniline?
The canonical SMILES for 4-methoxy-N-(2-nitrophenyl)sulfanylaniline is COc1ccc(NSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-methoxy-N-(2-nitrophenyl)sulfanylaniline?
The InChIKey is UZBCLGMTNMKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3.
What are the key properties of 4-methoxy-N-(2-nitrophenyl)sulfanylaniline?
4-methoxy-N-(2-nitrophenyl)sulfanylaniline has a molecular weight of 276.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 721337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).