N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide

C20H30FN3O4S — CID 163890379

IUPACN-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide
SMILESCCN(CCCN1CCC(c2noc3cc(F)ccc23)CC1)S(=O)(=O)C(C)CO
InChIInChI=1S/C20H30FN3O4S/c1-3-24(29(26,27)15(2)14-25)10-4-9-23-11-7-16(8-12-23)20-18-6-5-17(21)13-19(18)28-22-20/h5-6,13,15-16,25H,3-4,7-12,14H2,1-2H3
InChIKeyQBAFYRJKNUYHMO-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.57
Rot. Bonds9

About N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide

N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide (PubChem CID 163890379) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide
PubChem CID163890379
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC NameN-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide
SMILESCCN(CCCN1CCC(c2noc3cc(F)ccc23)CC1)S(=O)(=O)C(C)CO
InChIInChI=1S/C20H30FN3O4S/c1-3-24(29(26,27)15(2)14-25)10-4-9-23-11-7-16(8-12-23)20-18-6-5-17(21)13-19(18)28-22-20/h5-6,13,15-16,25H,3-4,7-12,14H2,1-2H3
InChIKeyQBAFYRJKNUYHMO-UHFFFAOYSA-N
XLogP2.57
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
The IUPAC name of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide (CID 163890379) is N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
The canonical SMILES for N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide is CCN(CCCN1CCC(c2noc3cc(F)ccc23)CC1)S(=O)(=O)C(C)CO.
What is the InChIKey of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
The InChIKey is QBAFYRJKNUYHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-3-24(29(26,27)15(2)14-25)10-4-9-23-11-7-16(8-12-23)20-18-6-5-17(21)13-19(18)28-22-20/h5-6,13,15-16,25H,3-4,7-12,14H2,1-2H3.
What are the key properties of N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide?
N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 427.54 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 163890379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).