N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide

C15H16N2O4S — CID 19680825

IUPACN-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O4S/c1-11-3-5-13(6-4-11)12(2)16-22(20,21)15-9-7-14(8-10-15)17(18)19/h3-10,12,16H,1-2H3
InChIKeyCRFIRMGKNJFNDJ-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.94
Rot. Bonds5

About N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide

N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 19680825) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID19680825
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O4S/c1-11-3-5-13(6-4-11)12(2)16-22(20,21)15-9-7-14(8-10-15)17(18)19/h3-10,12,16H,1-2H3
InChIKeyCRFIRMGKNJFNDJ-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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Related Compounds

4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[cyano-(4-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 44521252
N-[1-(4-iodophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135004649
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-4-nitrobenzenesulfonamide
CID 8816308
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 40663817
2,4-dichloro-N-[1-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 3810826
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 56849821

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide (CID 19680825) is N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide is Cc1ccc(C(C)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is CRFIRMGKNJFNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-11-3-5-13(6-4-11)12(2)16-22(20,21)15-9-7-14(8-10-15)17(18)19/h3-10,12,16H,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide?
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide 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 N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 19680825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).