3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline

C12H18FN3O3S — CID 114624782

IUPAC3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCOc1c(N)cc(S(=O)(=O)N2CCN(C)CC2)cc1F
InChIInChI=1S/C12H18FN3O3S/c1-15-3-5-16(6-4-15)20(17,18)9-7-10(13)12(19-2)11(14)8-9/h7-8H,3-6,14H2,1-2H3
InChIKeyTXRIDTLAZICSHD-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.35
Rot. Bonds3

About 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline

3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline (PubChem CID 114624782) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline
PubChem CID114624782
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCOc1c(N)cc(S(=O)(=O)N2CCN(C)CC2)cc1F
InChIInChI=1S/C12H18FN3O3S/c1-15-3-5-16(6-4-15)20(17,18)9-7-10(13)12(19-2)11(14)8-9/h7-8H,3-6,14H2,1-2H3
InChIKeyTXRIDTLAZICSHD-UHFFFAOYSA-N
XLogP0.35
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
CID 114624899
1-(3-amino-5-fluoro-4-methoxyphenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212534
[4-(3-amino-5-fluoro-4-methoxyphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625967
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 82843705
5-(4-ethylpiperazin-1-yl)sulfonyl-3-fluoro-2-methylaniline
CID 116791326
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-3-fluoro-2-methoxyaniline
CID 114625577
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 114626197
1-(3-amino-5-fluoro-4-methylphenyl)sulfonyl-4-methylazepan-4-ol
CID 107403556
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline (CID 114624782) is 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline is COc1c(N)cc(S(=O)(=O)N2CCN(C)CC2)cc1F.
What is the InChIKey of 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The InChIKey is TXRIDTLAZICSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-15-3-5-16(6-4-15)20(17,18)9-7-10(13)12(19-2)11(14)8-9/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline?
3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline has a molecular weight of 303.36 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114624782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).