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

C18H23N3O5S — CID 95067575

IUPAC(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)cc2NC1=O
InChIInChI=1S/C18H23N3O5S/c1-2-15-17(22)19-14-11-13(5-6-16(14)26-15)27(24,25)21-9-7-20(8-10-21)18(23)12-3-4-12/h5-6,11-12,15H,2-4,7-10H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyLCYRDOZZNGTLDE-HNNXBMFYSA-N
MW393.47 g/mol
LogP1.04
Rot. Bonds4

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

(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067575) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
PubChem CID95067575
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)cc2NC1=O
InChIInChI=1S/C18H23N3O5S/c1-2-15-17(22)19-14-11-13(5-6-16(14)26-15)27(24,25)21-9-7-20(8-10-21)18(23)12-3-4-12/h5-6,11-12,15H,2-4,7-10H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyLCYRDOZZNGTLDE-HNNXBMFYSA-N
XLogP1.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-ethyl-6-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95068749
(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
(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
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
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-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067648
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
(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 (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (CID 95067575) is (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)C4CC4)CC3)cc2NC1=O.
What is the InChIKey of (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LCYRDOZZNGTLDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-2-15-17(22)19-14-11-13(5-6-16(14)26-15)27(24,25)21-9-7-20(8-10-21)18(23)12-3-4-12/h5-6,11-12,15H,2-4,7-10H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 393.47 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).