1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine

C14H22FN3O2S — CID 79178993

IUPAC1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
SMILESCCN1CCN(S(=O)(=O)c2ccc(CNC)cc2F)CC1
InChIInChI=1S/C14H22FN3O2S/c1-3-17-6-8-18(9-7-17)21(19,20)14-5-4-12(11-16-2)10-13(14)15/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeySDFYMXJHDBHJLM-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.87
Rot. Bonds5

About 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine

1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine (PubChem CID 79178993) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
PubChem CID79178993
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
SMILESCCN1CCN(S(=O)(=O)c2ccc(CNC)cc2F)CC1
InChIInChI=1S/C14H22FN3O2S/c1-3-17-6-8-18(9-7-17)21(19,20)14-5-4-12(11-16-2)10-13(14)15/h4-5,10,16H,3,6-9,11H2,1-2H3
InChIKeySDFYMXJHDBHJLM-UHFFFAOYSA-N
XLogP0.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601
1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 79189769
1-[4-(2-ethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine
CID 79179008
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
1-[4-fluoro-3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]-N-methylmethanamine
CID 106317194
[4-(4-ethyl-4-methylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 79179857
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 79187326
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
1-(4-bromo-2-chlorophenyl)sulfonyl-4-ethylpiperazine
CID 7975709
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
N-[[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-3-fluorophenyl]methyl]propan-2-amine
CID 114414036
4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-1-ethyl-2-methylpiperazine
CID 79177458

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine (CID 79178993) is 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine is CCN1CCN(S(=O)(=O)c2ccc(CNC)cc2F)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine?
The InChIKey is SDFYMXJHDBHJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-3-17-6-8-18(9-7-17)21(19,20)14-5-4-12(11-16-2)10-13(14)15/h4-5,10,16H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine?
1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 315.41 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)sulfonyl-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 79178993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).