4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide

C22H22N2O5S — CID 25139826

IUPAC4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O5S/c1-17-7-13-21(14-8-17)30(27,28)23-16-15-22(18-5-3-2-4-6-18)29-20-11-9-19(10-12-20)24(25)26/h2-14,22-23H,15-16H2,1H3
InChIKeyQEZPWEDGRQMMML-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.39
Rot. Bonds9

About 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide

4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide (PubChem CID 25139826) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
PubChem CID25139826
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O5S/c1-17-7-13-21(14-8-17)30(27,28)23-16-15-22(18-5-3-2-4-6-18)29-20-11-9-19(10-12-20)24(25)26/h2-14,22-23H,15-16H2,1H3
InChIKeyQEZPWEDGRQMMML-UHFFFAOYSA-N
XLogP4.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.39
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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Related Compounds

4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
CID 25139967
4-methyl-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]benzenesulfonamide
CID 3729209
N-[2-(2-bromo-1-phenylethoxy)ethyl]-4-nitrobenzenesulfonamide
CID 135067974
4-methyl-N-[3-(4-methylphenyl)-3-(4-propan-2-yloxyphenyl)propyl]benzenesulfonamide
CID 3739700
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
CID 90733848
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
N-[3-ethoxy-3-(4-methoxyphenyl)propyl]-4-methylbenzenesulfonamide
CID 102320005
N-[5-bromo-7-[(4-nitrophenyl)sulfonylamino]hept-3-ynyl]-4-methylbenzenesulfonamide
CID 101444936
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide (CID 25139826) is 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(Oc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide?
The InChIKey is QEZPWEDGRQMMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-17-7-13-21(14-8-17)30(27,28)23-16-15-22(18-5-3-2-4-6-18)29-20-11-9-19(10-12-20)24(25)26/h2-14,22-23H,15-16H2,1H3.
What are the key properties of 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide?
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide has a molecular weight of 426.49 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 25139826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).