(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H32N4O5S — CID 95068749

IUPAC(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(CC)CC4)CC3)cc2NC1=O
InChIInChI=1S/C22H32N4O5S/c1-3-19-21(27)23-18-15-17(5-6-20(18)31-19)32(29,30)26-9-7-16(8-10-26)22(28)25-13-11-24(4-2)12-14-25/h5-6,15-16,19H,3-4,7-14H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyXUWINBDKFOJGHL-IBGZPJMESA-N
MW464.59 g/mol
LogP1.36
Rot. Bonds5

About (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95068749) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID95068749
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(CC)CC4)CC3)cc2NC1=O
InChIInChI=1S/C22H32N4O5S/c1-3-19-21(27)23-18-15-17(5-6-20(18)31-19)32(29,30)26-9-7-16(8-10-26)22(28)25-13-11-24(4-2)12-14-25/h5-6,15-16,19H,3-4,7-14H2,1-2H3,(H,23,27)/t19-/m0/s1
InChIKeyXUWINBDKFOJGHL-IBGZPJMESA-N
XLogP1.36
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
(2R)-2-ethyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068766
(2R)-2-ethyl-6-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93058015
6-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53068544
(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
N-(4-ethoxyphenyl)-1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068547
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53068549
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
(2S)-7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92887838
7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95068749) is (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCN(CC)CC4)CC3)cc2NC1=O.
What is the InChIKey of (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is XUWINBDKFOJGHL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-3-19-21(27)23-18-15-17(5-6-20(18)31-19)32(29,30)26-9-7-16(8-10-26)22(28)25-13-11-24(4-2)12-14-25/h5-6,15-16,19H,3-4,7-14H2,1-2H3,(H,23,27)/t19-/m0/s1.
What are the key properties of (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 464.59 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95068749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).