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

C23H27N3O5S — CID 95067669

IUPAC(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(C)cc4)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O5S/c1-3-20-23(28)24-19-15-18(8-9-21(19)31-20)32(29,30)26-12-10-25(11-13-26)22(27)14-17-6-4-16(2)5-7-17/h4-9,15,20H,3,10-14H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyUGNWBKXOYVYONI-FQEVSTJZSA-N
MW457.55 g/mol
LogP2.18
Rot. Bonds5

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

(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067669) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID95067669
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(C)cc4)CC3)cc2NC1=O
InChIInChI=1S/C23H27N3O5S/c1-3-20-23(28)24-19-15-18(8-9-21(19)31-20)32(29,30)26-12-10-25(11-13-26)22(27)14-17-6-4-16(2)5-7-17/h4-9,15,20H,3,10-14H2,1-2H3,(H,24,28)/t20-/m0/s1
InChIKeyUGNWBKXOYVYONI-FQEVSTJZSA-N
XLogP2.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
(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-thiophen-2-ylacetyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067640
(2S)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067575
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
(2R)-6-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067560
1-[[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 95068695
2-ethyl-6-[4-(2-methylbenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065052
(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
(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
(2R)-2-ethyl-6-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95067669) is (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)Cc4ccc(C)cc4)CC3)cc2NC1=O.
What is the InChIKey of (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UGNWBKXOYVYONI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-20-23(28)24-19-15-18(8-9-21(19)31-20)32(29,30)26-12-10-25(11-13-26)22(27)14-17-6-4-16(2)5-7-17/h4-9,15,20H,3,10-14H2,1-2H3,(H,24,28)/t20-/m0/s1.
What are the key properties of (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 457.55 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).