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

C16H19N3O4S — CID 9113587

IUPAC4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCCc1ccc(CN(C)c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4S/c1-3-12-4-6-13(7-5-12)11-18(2)15-9-8-14(24(17,22)23)10-16(15)19(20)21/h4-10H,3,11H2,1-2H3,(H2,17,22,23)
InChIKeyGBEHCHBOKHOWSF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.44
Rot. Bonds6

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

4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (PubChem CID 9113587) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
PubChem CID9113587
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
SMILESCCc1ccc(CN(C)c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O4S/c1-3-12-4-6-13(7-5-12)11-18(2)15-9-8-14(24(17,22)23)10-16(15)19(20)21/h4-10H,3,11H2,1-2H3,(H2,17,22,23)
InChIKeyGBEHCHBOKHOWSF-UHFFFAOYSA-N
XLogP2.44
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.44
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]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
4-[methyl(pyrazin-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 133307729
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55347014
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide (CID 9113587) is 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide is CCc1ccc(CN(C)c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is GBEHCHBOKHOWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-12-4-6-13(7-5-12)11-18(2)15-9-8-14(24(17,22)23)10-16(15)19(20)21/h4-10H,3,11H2,1-2H3,(H2,17,22,23).
What are the key properties of 4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide?
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.44, 6 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]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9113587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).