4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide

C14H14N2O5S2 — CID 18148049

IUPAC4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S2/c1-21-10-7-8-14(12(9-10)16(17)18)23(19,20)15-11-5-3-4-6-13(11)22-2/h3-9,15H,1-2H3
InChIKeyJBIOZTJHIRAQMF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.13
Rot. Bonds6

About 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide

4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 18148049) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
PubChem CID18148049
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2SC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5S2/c1-21-10-7-8-14(12(9-10)16(17)18)23(19,20)15-11-5-3-4-6-13(11)22-2/h3-9,15H,1-2H3
InChIKeyJBIOZTJHIRAQMF-UHFFFAOYSA-N
XLogP3.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.13
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-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 18148007
4-methoxy-N-(2-methylquinolin-8-yl)-2-nitrobenzenesulfonamide
CID 23631949
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147940
N-(3-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147954
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 18148183
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide (CID 18148049) is 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccccc2SC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is JBIOZTJHIRAQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c1-21-10-7-8-14(12(9-10)16(17)18)23(19,20)15-11-5-3-4-6-13(11)22-2/h3-9,15H,1-2H3.
What are the key properties of 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide?
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 354.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 18148049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).