(3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine

C17H27FN4O3S — CID 58877931

IUPAC(3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine
SMILESCN(C)[C@@H]1COC[C@H]1N1CCN(S(=O)(=O)c2cc(F)ccc2CN)CC1
InChIInChI=1S/C17H27FN4O3S/c1-20(2)15-11-25-12-16(15)21-5-7-22(8-6-21)26(23,24)17-9-14(18)4-3-13(17)10-19/h3-4,9,15-16H,5-8,10-12,19H2,1-2H3/t15-,16-/m1/s1
InChIKeyZDPMUACELMSXDY-HZPDHXFCSA-N
MW386.49 g/mol
LogP-0.08
Rot. Bonds5

About (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine

(3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine (PubChem CID 58877931) has the molecular formula C17H27FN4O3S and a molecular weight of 386.49 g/mol. Its IUPAC name is (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine
PubChem CID58877931
Molecular FormulaC17H27FN4O3S
Molecular Weight386.49 g/mol
Exact Mass386.18
IUPAC Name(3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine
SMILESCN(C)[C@@H]1COC[C@H]1N1CCN(S(=O)(=O)c2cc(F)ccc2CN)CC1
InChIInChI=1S/C17H27FN4O3S/c1-20(2)15-11-25-12-16(15)21-5-7-22(8-6-21)26(23,24)17-9-14(18)4-3-13(17)10-19/h3-4,9,15-16H,5-8,10-12,19H2,1-2H3/t15-,16-/m1/s1
InChIKeyZDPMUACELMSXDY-HZPDHXFCSA-N
XLogP-0.08
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine?
The IUPAC name of (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine (CID 58877931) is (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine.
What is the SMILES notation for (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine?
The canonical SMILES for (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine is CN(C)[C@@H]1COC[C@H]1N1CCN(S(=O)(=O)c2cc(F)ccc2CN)CC1.
What is the InChIKey of (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine?
The InChIKey is ZDPMUACELMSXDY-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27FN4O3S/c1-20(2)15-11-25-12-16(15)21-5-7-22(8-6-21)26(23,24)17-9-14(18)4-3-13(17)10-19/h3-4,9,15-16H,5-8,10-12,19H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine?
(3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine has a molecular weight of 386.49 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[2-(aminomethyl)-5-fluorophenyl]sulfonylpiperazin-1-yl]-N,N-dimethyloxolan-3-amine is sourced from PubChem (CID 58877931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).