(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium

C10H19FN5O2S+ — CID 167407411

IUPAC(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium
SMILESCn1cc(N([C@@H]2C[C@H](F)C[NH+](C)C2)S(N)(=O)=O)cn1
InChIInChI=1S/C10H18FN5O2S/c1-14-5-8(11)3-9(6-14)16(19(12,17)18)10-4-13-15(2)7-10/h4,7-9H,3,5-6H2,1-2H3,(H2,12,17,18)/p+1/t8-,9+/m0/s1
InChIKeyDHMMXZSLYNGGQK-DTWKUNHWSA-O
MW292.36 g/mol
LogP-1.94
Rot. Bonds3

About (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium

(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium (PubChem CID 167407411) has the molecular formula C10H19FN5O2S+ and a molecular weight of 292.36 g/mol. Its IUPAC name is (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium
PubChem CID167407411
Molecular FormulaC10H19FN5O2S+
Molecular Weight292.36 g/mol
Exact Mass292.12
IUPAC Name(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium
SMILESCn1cc(N([C@@H]2C[C@H](F)C[NH+](C)C2)S(N)(=O)=O)cn1
InChIInChI=1S/C10H18FN5O2S/c1-14-5-8(11)3-9(6-14)16(19(12,17)18)10-4-13-15(2)7-10/h4,7-9H,3,5-6H2,1-2H3,(H2,12,17,18)/p+1/t8-,9+/m0/s1
InChIKeyDHMMXZSLYNGGQK-DTWKUNHWSA-O
XLogP-1.94
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium?
The IUPAC name of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium (CID 167407411) is (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium.
What is the SMILES notation for (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium?
The canonical SMILES for (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium is Cn1cc(N([C@@H]2C[C@H](F)C[NH+](C)C2)S(N)(=O)=O)cn1.
What is the InChIKey of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium?
The InChIKey is DHMMXZSLYNGGQK-DTWKUNHWSA-O. The full InChI is InChI=1S/C10H18FN5O2S/c1-14-5-8(11)3-9(6-14)16(19(12,17)18)10-4-13-15(2)7-10/h4,7-9H,3,5-6H2,1-2H3,(H2,12,17,18)/p+1/t8-,9+/m0/s1.
What are the key properties of (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium?
(3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium has a molecular weight of 292.36 g/mol, XLogP of -1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-fluoro-1-methyl-5-[(1-methylpyrazol-4-yl)-sulfamoylamino]piperidin-1-ium is sourced from PubChem (CID 167407411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).