3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C15H20N2O5S — CID 110311408

IUPAC3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(CO)C3)ccc21
InChIInChI=1S/C15H20N2O5S/c1-2-17-13-6-5-12(8-14(13)22-15(17)19)23(20,21)16-7-3-4-11(9-16)10-18/h5-6,8,11,18H,2-4,7,9-10H2,1H3
InChIKeyLKTDEANGNLZLOZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.01
Rot. Bonds4

About 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 110311408) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID110311408
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(CO)C3)ccc21
InChIInChI=1S/C15H20N2O5S/c1-2-17-13-6-5-12(8-14(13)22-15(17)19)23(20,21)16-7-3-4-11(9-16)10-18/h5-6,8,11,18H,2-4,7,9-10H2,1H3
InChIKeyLKTDEANGNLZLOZ-UHFFFAOYSA-N
XLogP1.01
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopentylmethyl)-3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110307463
2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-methylbutyl)acetamide
CID 53124862
N-(3,4-dimethylphenyl)-2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124861
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
2-[1-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53124845
6-[(3S)-3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 92666569
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 110311408) is 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(CO)C3)ccc21.
What is the InChIKey of 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is LKTDEANGNLZLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-2-17-13-6-5-12(8-14(13)22-15(17)19)23(20,21)16-7-3-4-11(9-16)10-18/h5-6,8,11,18H,2-4,7,9-10H2,1H3.
What are the key properties of 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 340.40 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 110311408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).