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

C23H27N3O7S — CID 95067543

IUPAC(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(OC)cc4OC)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O7S/c1-4-19-22(27)24-18-14-16(6-8-20(18)33-19)34(29,30)26-11-9-25(10-12-26)23(28)17-7-5-15(31-2)13-21(17)32-3/h5-8,13-14,19H,4,9-12H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyPJEQWUAKVUCWAY-IBGZPJMESA-N
MW489.55 g/mol
LogP1.96
Rot. Bonds6

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

(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067543) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
PubChem CID95067543
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(OC)cc4OC)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O7S/c1-4-19-22(27)24-18-14-16(6-8-20(18)33-19)34(29,30)26-11-9-25(10-12-26)23(28)17-7-5-15(31-2)13-21(17)32-3/h5-8,13-14,19H,4,9-12H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyPJEQWUAKVUCWAY-IBGZPJMESA-N
XLogP1.96
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
(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-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622
(2S)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067623
2-ethyl-6-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065024
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
(2R)-2-ethyl-6-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067648
(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
(2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067603

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one (CID 95067543) is (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(OC)cc4OC)CC3)cc2NC1=O.
What is the InChIKey of (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PJEQWUAKVUCWAY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-4-19-22(27)24-18-14-16(6-8-20(18)33-19)34(29,30)26-11-9-25(10-12-26)23(28)17-7-5-15(31-2)13-21(17)32-3/h5-8,13-14,19H,4,9-12H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one?
(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 489.55 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).