N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide

C23H26N4O6S — CID 95067540

IUPACN-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C23H26N4O6S/c1-2-19-23(30)25-18-14-17(8-9-20(18)33-19)34(31,32)27-12-10-26(11-13-27)21(28)15-24-22(29)16-6-4-3-5-7-16/h3-9,14,19H,2,10-13,15H2,1H3,(H,24,29)(H,25,30)/t19-/m1/s1
InChIKeySGLKCVGJEVLVHT-LJQANCHMSA-N
MW486.55 g/mol
LogP1.06
Rot. Bonds6

About N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide

N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 95067540) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID95067540
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC NameN-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)cc2NC1=O
InChIInChI=1S/C23H26N4O6S/c1-2-19-23(30)25-18-14-17(8-9-20(18)33-19)34(31,32)27-12-10-26(11-13-27)21(28)15-24-22(29)16-6-4-3-5-7-16/h3-9,14,19H,2,10-13,15H2,1H3,(H,24,29)(H,25,30)/t19-/m1/s1
InChIKeySGLKCVGJEVLVHT-LJQANCHMSA-N
XLogP1.06
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-ethyl-6-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067640
(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
(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-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067603
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067595
(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067560
2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065023
6-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53005879

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 95067540) is N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide is CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)cc2NC1=O.
What is the InChIKey of N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is SGLKCVGJEVLVHT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-2-19-23(30)25-18-14-17(8-9-20(18)33-19)34(31,32)27-12-10-26(11-13-27)21(28)15-24-22(29)16-6-4-3-5-7-16/h3-9,14,19H,2,10-13,15H2,1H3,(H,24,29)(H,25,30)/t19-/m1/s1.
What are the key properties of N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide?
N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 486.55 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 95067540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).