4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

C15H17N3O4S — CID 2969582

IUPAC4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H17N3O4S/c1-12-2-8-15(9-3-12)23(21,22)17-11-10-16-13-4-6-14(7-5-13)18(19)20/h2-9,16-17H,10-11H2,1H3
InChIKeyZYNJOJVYVUUIJR-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.29
Rot. Bonds7

About 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 2969582) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
PubChem CID2969582
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H17N3O4S/c1-12-2-8-15(9-3-12)23(21,22)17-11-10-16-13-4-6-14(7-5-13)18(19)20/h2-9,16-17H,10-11H2,1H3
InChIKeyZYNJOJVYVUUIJR-UHFFFAOYSA-N
XLogP2.29
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenesulfonamide, 4-methyl-N-(4-nitrophenyl)-
CID 69772
(2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine
CID 24812720
Arylsulfonylpiperazine, 33
CID 15997991
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
Arylsulfonylpiperazine, 46
CID 44237037
4-(2-{[4-(Dimethylamino)benzyl]amino}ethyl)benzenesulfonamide hydrochloride
CID 4723880
4-ethyl-N-[4-(4-methylpiperazino)phenyl]benzenesulfonamide
CID 2747440
N-[4-(dimethylamino)phenyl]-4-methylbenzenesulfonamide
CID 519684
N-{3-[(4-nitrophenyl)amino]propyl}benzenesulfonamide
CID 2883302
N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-2-nitrobenzenesulfonamide
CID 2190077
4-methyl-N-(4-(4-phenylpiperazin-1-yl)butyl)benzenesulfonamide
CID 11740935
N~2~-[(4-methylphenyl)sulfonyl]-N~1~-(3-nitrophenyl)glycinamide
CID 893116

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (CID 2969582) is 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is ZYNJOJVYVUUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-12-2-8-15(9-3-12)23(21,22)17-11-10-16-13-4-6-14(7-5-13)18(19)20/h2-9,16-17H,10-11H2,1H3.
What are the key properties of 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 2969582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).