2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H25N3O5S — CID 53065052

IUPAC2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2NC1=O
InChIInChI=1S/C22H25N3O5S/c1-3-19-21(26)23-18-14-16(8-9-20(18)30-19)31(28,29)25-12-10-24(11-13-25)22(27)17-7-5-4-6-15(17)2/h4-9,14,19H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyWMDUUOWNMWJNPA-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.25
Rot. Bonds4

About 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 53065052) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID53065052
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2NC1=O
InChIInChI=1S/C22H25N3O5S/c1-3-19-21(26)23-18-14-16(8-9-20(18)30-19)31(28,29)25-12-10-24(11-13-25)22(27)17-7-5-4-6-15(17)2/h4-9,14,19H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyWMDUUOWNMWJNPA-UHFFFAOYSA-N
XLogP2.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065024
(2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067603
(2S)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067623
(2R)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622
(2R)-2-ethyl-6-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067648
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067543
2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065023
(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067560
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53005879
(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067640

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 53065052) is 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CCC1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4C)CC3)cc2NC1=O.
What is the InChIKey of 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WMDUUOWNMWJNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-3-19-21(26)23-18-14-16(8-9-20(18)30-19)31(28,29)25-12-10-24(11-13-25)22(27)17-7-5-4-6-15(17)2/h4-9,14,19H,3,10-13H2,1-2H3,(H,23,26).
What are the key properties of 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 443.53 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53065052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).