2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide

C17H21N3O4S — CID 55828216

IUPAC2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H21N3O4S/c1-12-4-5-13(2)17(10-12)25(23,24)19-9-8-18-15-6-7-16(20(21)22)14(3)11-15/h4-7,10-11,18-19H,8-9H2,1-3H3
InChIKeyUPSVXTYZBZPNLL-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.91
Rot. Bonds7

About 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide

2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 55828216) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
PubChem CID55828216
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H21N3O4S/c1-12-4-5-13(2)17(10-12)25(23,24)19-9-8-18-15-6-7-16(20(21)22)14(3)11-15/h4-7,10-11,18-19H,8-9H2,1-3H3
InChIKeyUPSVXTYZBZPNLL-UHFFFAOYSA-N
XLogP2.91
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.91
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'}

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Related Compounds

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
3-methyl-4-nitro-N-octylaniline
CID 55191806
2,5-dimethyl-N-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]benzenesulfonamide
CID 56575093
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
CID 115631416
N-(3-methyl-4-nitrophenyl)ethanesulfonamide
CID 64584965
N-butyl-2,5-dimethylbenzenesulfonamide
CID 2414109
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide (CID 55828216) is 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is UPSVXTYZBZPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-12-4-5-13(2)17(10-12)25(23,24)19-9-8-18-15-6-7-16(20(21)22)14(3)11-15/h4-7,10-11,18-19H,8-9H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide?
2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 55828216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).