[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol

C15H26N2O4S — CID 98768227

IUPAC[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol
SMILESCC(C)S(=O)(=O)N1CC[C@@H](NCc2ccc(CO)o2)[C@@H](C)C1
InChIInChI=1S/C15H26N2O4S/c1-11(2)22(19,20)17-7-6-15(12(3)9-17)16-8-13-4-5-14(10-18)21-13/h4-5,11-12,15-16,18H,6-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyUBGFKTVXGGMYIU-SWLSCSKDSA-N
MW330.45 g/mol
LogP1.31
Rot. Bonds6

About [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol

[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol (PubChem CID 98768227) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol.

Molecular Properties

Compound Name[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol
PubChem CID98768227
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol
SMILESCC(C)S(=O)(=O)N1CC[C@@H](NCc2ccc(CO)o2)[C@@H](C)C1
InChIInChI=1S/C15H26N2O4S/c1-11(2)22(19,20)17-7-6-15(12(3)9-17)16-8-13-4-5-14(10-18)21-13/h4-5,11-12,15-16,18H,6-10H2,1-3H3/t12-,15+/m0/s1
InChIKeyUBGFKTVXGGMYIU-SWLSCSKDSA-N
XLogP1.31
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol?
The IUPAC name of [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol (CID 98768227) is [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol.
What is the SMILES notation for [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol?
The canonical SMILES for [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol is CC(C)S(=O)(=O)N1CC[C@@H](NCc2ccc(CO)o2)[C@@H](C)C1.
What is the InChIKey of [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol?
The InChIKey is UBGFKTVXGGMYIU-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-11(2)22(19,20)17-7-6-15(12(3)9-17)16-8-13-4-5-14(10-18)21-13/h4-5,11-12,15-16,18H,6-10H2,1-3H3/t12-,15+/m0/s1.
What are the key properties of [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol?
[5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol has a molecular weight of 330.45 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]methyl]furan-2-yl]methanol is sourced from PubChem (CID 98768227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).