4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide

C15H16N2O4S — CID 2842642

IUPAC4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-11-8-9-14(10-15(11)17(18)19)22(20,21)16-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3
InChIKeyNTKZVGOOKKHPEV-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.94
Rot. Bonds5

About 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide

4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide (PubChem CID 2842642) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide
PubChem CID2842642
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-11-8-9-14(10-15(11)17(18)19)22(20,21)16-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3
InChIKeyNTKZVGOOKKHPEV-UHFFFAOYSA-N
XLogP2.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide (CID 2842642) is 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide?
The InChIKey is NTKZVGOOKKHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-8-9-14(10-15(11)17(18)19)22(20,21)16-12(2)13-6-4-3-5-7-13/h3-10,12,16H,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide?
4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(1-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 2842642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).