2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole

C10H11N3O4S — CID 2920716

IUPAC2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole
SMILESCC1=NCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O4S/c1-8-11-5-6-12(8)18(16,17)10-4-2-3-9(7-10)13(14)15/h2-4,7H,5-6H2,1H3
InChIKeyNZWGDGTUBZQGCY-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.02
Rot. Bonds3

About 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole

2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole (PubChem CID 2920716) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole
PubChem CID2920716
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Name2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole
SMILESCC1=NCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O4S/c1-8-11-5-6-12(8)18(16,17)10-4-2-3-9(7-10)13(14)15/h2-4,7H,5-6H2,1H3
InChIKeyNZWGDGTUBZQGCY-UHFFFAOYSA-N
XLogP1.02
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.02
H-Bond Donors ≤ 50
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

1-((3-Nitrophenyl)sulfonyl)pyrrolidine
CID 247203
(NZ)-N-(5-tert-butyl-3,4-dimethyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 6509784
(NZ)-N-(5-tert-butyl-3-ethyl-4-methyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567685
(NZ)-3-nitro-N-(3,4,5-trimethylthiazol-2-ylidene)benzenesulfonamide
CID 9567687
(NZ)-N-(5-ethyl-3,4-dimethyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567688
(NZ)-N-(5-isopropyl-3,4-dimethyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567689
(NZ)-N-(5-isopropyl-3-methyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567691
(NZ)-N-(3,4-dimethyl-5-vinyl-thiazol-2-ylidene)-3-nitro-benzenesulfonamide
CID 9567696
2-methyl-1-[(2-nitrophenyl)sulfonyl]-4,5-dihydro-1H-imidazole
CID 3846301
N,N-Dimethyl 3-nitrobenzenesulfonamide
CID 224495
1-Methyl-4-[(3-nitrophenyl)sulfonyl]piperazine
CID 2842418
N,N-Diethyl-3-nitrobenzenesulfonamide
CID 232031

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The IUPAC name of 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole (CID 2920716) is 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole.
What is the SMILES notation for 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The canonical SMILES for 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole is CC1=NCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
The InChIKey is NZWGDGTUBZQGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-8-11-5-6-12(8)18(16,17)10-4-2-3-9(7-10)13(14)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole?
2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole has a molecular weight of 269.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-nitrophenyl)sulfonyl-4,5-dihydroimidazole is sourced from PubChem (CID 2920716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).