[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

C18H16FN5O5S2 — CID 55774073

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FN5O5S2/c1-11-13(19)9-12(10-15(11)24(26)27)18(25)22-5-7-23(8-6-22)31(28,29)16-4-2-3-14-17(16)21-30-20-14/h2-4,9-10H,5-8H2,1H3
InChIKeyVGZIBBGLOMGWSN-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.19
Rot. Bonds4

About [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (PubChem CID 55774073) has the molecular formula C18H16FN5O5S2 and a molecular weight of 465.49 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
PubChem CID55774073
Molecular FormulaC18H16FN5O5S2
Molecular Weight465.49 g/mol
Exact Mass465.06
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FN5O5S2/c1-11-13(19)9-12(10-15(11)24(26)27)18(25)22-5-7-23(8-6-22)31(28,29)16-4-2-3-14-17(16)21-30-20-14/h2-4,9-10H,5-8H2,1H3
InChIKeyVGZIBBGLOMGWSN-UHFFFAOYSA-N
XLogP2.19
TPSA126.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (CID 55774073) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is Cc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The InChIKey is VGZIBBGLOMGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O5S2/c1-11-13(19)9-12(10-15(11)24(26)27)18(25)22-5-7-23(8-6-22)31(28,29)16-4-2-3-14-17(16)21-30-20-14/h2-4,9-10H,5-8H2,1H3.
What are the key properties of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone has a molecular weight of 465.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 55774073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).