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

C19H24FN4O4S+ — CID 9183758

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
SMILESCN(Cc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23FN4O4S/c1-21-9-11-23(12-10-21)29(27,28)17-7-8-18(19(13-17)24(25)26)22(2)14-15-3-5-16(20)6-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyBJIJZRZAPAKAIK-UHFFFAOYSA-O
MW423.49 g/mol
LogP0.89
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline (PubChem CID 9183758) has the molecular formula C19H24FN4O4S+ and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
PubChem CID9183758
Molecular FormulaC19H24FN4O4S+
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
SMILESCN(Cc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23FN4O4S/c1-21-9-11-23(12-10-21)29(27,28)17-7-8-18(19(13-17)24(25)26)22(2)14-15-3-5-16(20)6-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyBJIJZRZAPAKAIK-UHFFFAOYSA-O
XLogP0.89
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.89
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl]-N-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

N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 7923071
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
3-[4-(azepan-1-ylsulfonyl)-N-methyl-2-nitroanilino]-2-methylpropanoic acid
CID 122064969
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
N-methyl-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 9183640
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9182354
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline (CID 9183758) is N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline is CN(Cc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is BJIJZRZAPAKAIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23FN4O4S/c1-21-9-11-23(12-10-21)29(27,28)17-7-8-18(19(13-17)24(25)26)22(2)14-15-3-5-16(20)6-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline?
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 423.49 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 9183758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).