N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide

C15H15N3O6S — CID 100528608

IUPACN-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
SMILESCCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O6S/c1-3-16(15-10-13(18(21)22)5-4-11(15)2)25(23,24)14-8-6-12(7-9-14)17(19)20/h4-10H,3H2,1-2H3
InChIKeyRPVVOKMGXBQWAK-UHFFFAOYSA-N
MW365.37 g/mol
LogP3.03
Rot. Bonds6

About N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide

N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide (PubChem CID 100528608) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
PubChem CID100528608
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC NameN-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
SMILESCCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O6S/c1-3-16(15-10-13(18(21)22)5-4-11(15)2)25(23,24)14-8-6-12(7-9-14)17(19)20/h4-10H,3H2,1-2H3
InChIKeyRPVVOKMGXBQWAK-UHFFFAOYSA-N
XLogP3.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
N-(2,4-dimethoxyphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100526233
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
N-(2,5-dimethylphenyl)-N-ethylnaphthalene-2-sulfonamide
CID 100530394
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide (CID 100528608) is N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide is CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide?
The InChIKey is RPVVOKMGXBQWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-3-16(15-10-13(18(21)22)5-4-11(15)2)25(23,24)14-8-6-12(7-9-14)17(19)20/h4-10H,3H2,1-2H3.
What are the key properties of N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide?
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide has a molecular weight of 365.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 100528608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).