7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one

C17H22N2O5S — CID 39069574

IUPAC7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
SMILESCCS(=O)(=O)c1ccc2c(c1)OC(=O)CN2CC(=O)N1CCCCC1
InChIInChI=1S/C17H22N2O5S/c1-2-25(22,23)13-6-7-14-15(10-13)24-17(21)12-19(14)11-16(20)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyPYYAXYHJVQMLHB-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.22
Rot. Bonds4

About 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one

7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one (PubChem CID 39069574) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
PubChem CID39069574
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
SMILESCCS(=O)(=O)c1ccc2c(c1)OC(=O)CN2CC(=O)N1CCCCC1
InChIInChI=1S/C17H22N2O5S/c1-2-25(22,23)13-6-7-14-15(10-13)24-17(21)12-19(14)11-16(20)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3
InChIKeyPYYAXYHJVQMLHB-UHFFFAOYSA-N
XLogP1.22
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
CID 39069424
N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39069546
2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 39068310
7-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39069249
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060509
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 39068831
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
N,N-diethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-sulfonamide
CID 20861516
4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068775

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
The IUPAC name of 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one (CID 39069574) is 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one is CCS(=O)(=O)c1ccc2c(c1)OC(=O)CN2CC(=O)N1CCCCC1.
What is the InChIKey of 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
The InChIKey is PYYAXYHJVQMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-2-25(22,23)13-6-7-14-15(10-13)24-17(21)12-19(14)11-16(20)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11-12H2,1H3.
What are the key properties of 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one has a molecular weight of 366.44 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39069574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).