(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one

C19H20BrN3O6S — CID 95067560

IUPAC(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(Br)o4)CC3)cc2NC1=O
InChIInChI=1S/C19H20BrN3O6S/c1-2-14-18(24)21-13-11-12(3-4-15(13)28-14)30(26,27)23-9-7-22(8-10-23)19(25)16-5-6-17(20)29-16/h3-6,11,14H,2,7-10H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyIVQHVTLLSCAPMM-CQSZACIVSA-N
MW498.36 g/mol
LogP2.30
Rot. Bonds4

About (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one

(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067560) has the molecular formula C19H20BrN3O6S and a molecular weight of 498.36 g/mol. Its IUPAC name is (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
PubChem CID95067560
Molecular FormulaC19H20BrN3O6S
Molecular Weight498.36 g/mol
Exact Mass497.03
IUPAC Name(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(Br)o4)CC3)cc2NC1=O
InChIInChI=1S/C19H20BrN3O6S/c1-2-14-18(24)21-13-11-12(3-4-15(13)28-14)30(26,27)23-9-7-22(8-10-23)19(25)16-5-6-17(20)29-16/h3-6,11,14H,2,7-10H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyIVQHVTLLSCAPMM-CQSZACIVSA-N
XLogP2.30
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-6-[4-(5-bromofuran-2-carbonyl)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-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
6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53005879
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067669
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
(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
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)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067543
(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 (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (CID 95067560) is (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(Br)o4)CC3)cc2NC1=O.
What is the InChIKey of (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is IVQHVTLLSCAPMM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20BrN3O6S/c1-2-14-18(24)21-13-11-12(3-4-15(13)28-14)30(26,27)23-9-7-22(8-10-23)19(25)16-5-6-17(20)29-16/h3-6,11,14H,2,7-10H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 498.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).