6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C15H13N3O4S — CID 24761446

IUPAC6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C=NS2(=O)=O
InChIInChI=1S/C15H13N3O4S/c1-11-2-7-15-14(8-11)17(10-16-23(15,21)22)9-12-3-5-13(6-4-12)18(19)20/h2-8,10H,9H2,1H3
InChIKeyBPPPCZVGODDRPP-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.64
Rot. Bonds3

About 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24761446) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24761446
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C=NS2(=O)=O
InChIInChI=1S/C15H13N3O4S/c1-11-2-7-15-14(8-11)17(10-16-23(15,21)22)9-12-3-5-13(6-4-12)18(19)20/h2-8,10H,9H2,1H3
InChIKeyBPPPCZVGODDRPP-UHFFFAOYSA-N
XLogP2.64
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.64
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

3-[(6-methyl-1,1-dioxido-4H-1,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
CID 24761520
N-benzyl-N-methyl-2-nitrobenzenesulfonamide
CID 818671
4-(4-nitrobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2151543
4-(3-fluorobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2137833
N-Methyl-2-nitro-N-p-tolyl-benzenesulfonamide
CID 383161
4-Ethyl-7-methyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 16732469
4-ethyl-6-methyl-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 22588838
2H-1,2,4-Benzothiadiazine, 3-(4-nitrophenyl)-, 1,1-dioxide
CID 3253778
4-Benzyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 2137928
N'-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-N,N-di(propan-2-yl)ethanimidamide
CID 46225410
N-methyl-2-nitro-N-(o-tolyl)benzenesulfonamide
CID 383169
4-[(2-Fluorophenyl)methyl]-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 2138267

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24761446) is 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)N(Cc1ccc([N+](=O)[O-])cc1)C=NS2(=O)=O.
What is the InChIKey of 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BPPPCZVGODDRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-11-2-7-15-14(8-11)17(10-16-23(15,21)22)9-12-3-5-13(6-4-12)18(19)20/h2-8,10H,9H2,1H3.
What are the key properties of 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 331.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(4-nitrophenyl)methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24761446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).