N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline

C18H22FN4O4S+ — CID 9112555

IUPACN-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21FN4O4S/c1-21-8-10-22(11-9-21)28(26,27)15-6-7-17(18(12-15)23(24)25)20-13-14-4-2-3-5-16(14)19/h2-7,12,20H,8-11,13H2,1H3/p+1
InChIKeyIFULYZVOFWRFKS-UHFFFAOYSA-O
MW409.46 g/mol
LogP0.87
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline

N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline (PubChem CID 9112555) has the molecular formula C18H22FN4O4S+ and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
PubChem CID9112555
Molecular FormulaC18H22FN4O4S+
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC NameN-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H21FN4O4S/c1-21-8-10-22(11-9-21)28(26,27)15-6-7-17(18(12-15)23(24)25)20-13-14-4-2-3-5-16(14)19/h2-7,12,20H,8-11,13H2,1H3/p+1
InChIKeyIFULYZVOFWRFKS-UHFFFAOYSA-O
XLogP0.87
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 50.87
H-Bond Donors ≤ 52
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'}

Analyze N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline 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-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
CID 7963502
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
4-(azepan-1-ylsulfonyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 46576642
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
1-(4-benzylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazin-4-ium
CID 9283433
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 133311481

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline (CID 9112555) is N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline is C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is IFULYZVOFWRFKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN4O4S/c1-21-8-10-22(11-9-21)28(26,27)15-6-7-17(18(12-15)23(24)25)20-13-14-4-2-3-5-16(14)19/h2-7,12,20H,8-11,13H2,1H3/p+1.
What are the key properties of N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 409.46 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 9112555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).