(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C17H16F2N4O5S — CID 38665066

IUPAC(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F2N4O5S/c18-13-3-2-12(10-14(13)19)29(27,28)22-7-5-21(6-8-22)17(24)11-1-4-15(20)16(9-11)23(25)26/h1-4,9-10H,5-8,20H2
InChIKeyVPEHQHGRDNEFES-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.60
Rot. Bonds4

About (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 38665066) has the molecular formula C17H16F2N4O5S and a molecular weight of 426.40 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID38665066
Molecular FormulaC17H16F2N4O5S
Molecular Weight426.40 g/mol
Exact Mass426.08
IUPAC Name(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F2N4O5S/c18-13-3-2-12(10-14(13)19)29(27,28)22-7-5-21(6-8-22)17(24)11-1-4-15(20)16(9-11)23(25)26/h1-4,9-10H,5-8,20H2
InChIKeyVPEHQHGRDNEFES-UHFFFAOYSA-N
XLogP1.60
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 18277749
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 27828095

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 38665066) is (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VPEHQHGRDNEFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O5S/c18-13-3-2-12(10-14(13)19)29(27,28)22-7-5-21(6-8-22)17(24)11-1-4-15(20)16(9-11)23(25)26/h1-4,9-10H,5-8,20H2.
What are the key properties of (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 426.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 38665066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).