4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide

C19H16N2O5S — CID 3513747

IUPAC4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N2O5S/c1-14-5-2-3-8-19(14)26-17-9-11-18(12-10-17)27(24,25)20-15-6-4-7-16(13-15)21(22)23/h2-13,20H,1H3
InChIKeyKCAZSQMNDKDUCG-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.50
Rot. Bonds6

About 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide

4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 3513747) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID3513747
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N2O5S/c1-14-5-2-3-8-19(14)26-17-9-11-18(12-10-17)27(24,25)20-15-6-4-7-16(13-15)21(22)23/h2-13,20H,1H3
InChIKeyKCAZSQMNDKDUCG-UHFFFAOYSA-N
XLogP4.50
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide (CID 3513747) is 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide is Cc1ccccc1Oc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is KCAZSQMNDKDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-14-5-2-3-8-19(14)26-17-9-11-18(12-10-17)27(24,25)20-15-6-4-7-16(13-15)21(22)23/h2-13,20H,1H3.
What are the key properties of 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide?
4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 384.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 3513747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).