3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline

C18H22FN4O4S+ — CID 7963502

IUPAC3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
SMILESCc1ccc(Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C18H21FN4O4S/c1-13-3-4-14(11-16(13)19)20-17-6-5-15(12-18(17)23(24)25)28(26,27)22-9-7-21(2)8-10-22/h3-6,11-12,20H,7-10H2,1-2H3/p+1
InChIKeyQURNQYOZUADMNI-UHFFFAOYSA-O
MW409.46 g/mol
LogP1.30
Rot. Bonds5

About 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline

3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline (PubChem CID 7963502) has the molecular formula C18H22FN4O4S+ and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
PubChem CID7963502
Molecular FormulaC18H22FN4O4S+
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
SMILESCc1ccc(Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C18H21FN4O4S/c1-13-3-4-14(11-16(13)19)20-17-6-5-15(12-18(17)23(24)25)28(26,27)22-9-7-21(2)8-10-22/h3-6,11-12,20H,7-10H2,1-2H3/p+1
InChIKeyQURNQYOZUADMNI-UHFFFAOYSA-O
XLogP1.30
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.30
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'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9112555
4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-N-pentylaniline
CID 9186311
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
N-(3-methoxyphenyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 7995764
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
N-(4-morpholin-4-ylphenyl)-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4789989
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
N-(3-chlorophenyl)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7997947
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline?
The IUPAC name of 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline (CID 7963502) is 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline.
What is the SMILES notation for 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline?
The canonical SMILES for 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline is Cc1ccc(Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline?
The InChIKey is QURNQYOZUADMNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN4O4S/c1-13-3-4-14(11-16(13)19)20-17-6-5-15(12-18(17)23(24)25)28(26,27)22-9-7-21(2)8-10-22/h3-6,11-12,20H,7-10H2,1-2H3/p+1.
What are the key properties of 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline?
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline has a molecular weight of 409.46 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline is sourced from PubChem (CID 7963502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).