[(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone

C17H24FN3O3S — CID 56896369

IUPAC[(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)C3)CC2)c(F)c1
InChIInChI=1S/C17H24FN3O3S/c1-25(23,24)14-4-5-16(15(18)11-14)20-6-8-21(9-7-20)17(22)12-2-3-13(19)10-12/h4-5,11-13H,2-3,6-10,19H2,1H3/t12-,13+/m0/s1
InChIKeyMXTOJBLUTCYFKM-QWHCGFSZSA-N
MW369.46 g/mol
LogP1.01
Rot. Bonds3

About [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone

[(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (PubChem CID 56896369) has the molecular formula C17H24FN3O3S and a molecular weight of 369.46 g/mol. Its IUPAC name is [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
PubChem CID56896369
Molecular FormulaC17H24FN3O3S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name[(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)C3)CC2)c(F)c1
InChIInChI=1S/C17H24FN3O3S/c1-25(23,24)14-4-5-16(15(18)11-14)20-6-8-21(9-7-20)17(22)12-2-3-13(19)10-12/h4-5,11-13H,2-3,6-10,19H2,1H3/t12-,13+/m0/s1
InChIKeyMXTOJBLUTCYFKM-QWHCGFSZSA-N
XLogP1.01
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (CID 56896369) is [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](N)C3)CC2)c(F)c1.
What is the InChIKey of [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The InChIKey is MXTOJBLUTCYFKM-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H24FN3O3S/c1-25(23,24)14-4-5-16(15(18)11-14)20-6-8-21(9-7-20)17(22)12-2-3-13(19)10-12/h4-5,11-13H,2-3,6-10,19H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
[(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone has a molecular weight of 369.46 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-aminocyclopentyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56896369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).