4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide

C17H21N3O4S — CID 9113595

IUPAC4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCc1ccc(CN(C)c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O4S/c1-4-13-5-7-14(8-6-13)12-19(3)16-10-9-15(25(23,24)18-2)11-17(16)20(21)22/h5-11,18H,4,12H2,1-3H3
InChIKeyZQMNLWKHQOFQLZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.70
Rot. Bonds7

About 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9113595) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9113595
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCc1ccc(CN(C)c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O4S/c1-4-13-5-7-14(8-6-13)12-19(3)16-10-9-15(25(23,24)18-2)11-17(16)20(21)22/h5-11,18H,4,12H2,1-3H3
InChIKeyZQMNLWKHQOFQLZ-UHFFFAOYSA-N
XLogP2.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.70
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-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
4-[(2-ethoxyphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 87015782
4-[ethyl-[(3-fluorophenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 18144592
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 9113595) is 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide is CCc1ccc(CN(C)c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZQMNLWKHQOFQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-4-13-5-7-14(8-6-13)12-19(3)16-10-9-15(25(23,24)18-2)11-17(16)20(21)22/h5-11,18H,4,12H2,1-3H3.
What are the key properties of 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9113595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).