6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one

C22H25N3O7S — CID 53064961

IUPAC6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)c1
InChIInChI=1S/C22H25N3O7S/c1-14-21(26)23-19-13-18(4-5-20(19)32-14)33(28,29)25-8-6-24(7-9-25)22(27)15-10-16(30-2)12-17(11-15)31-3/h4-5,10-14H,6-9H2,1-3H3,(H,23,26)
InChIKeyQHACBFWYWJKZHV-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.57
Rot. Bonds5

About 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one

6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064961) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID53064961
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)c1
InChIInChI=1S/C22H25N3O7S/c1-14-21(26)23-19-13-18(4-5-20(19)32-14)33(28,29)25-8-6-24(7-9-25)22(27)15-10-16(30-2)12-17(11-15)31-3/h4-5,10-14H,6-9H2,1-3H3,(H,23,26)
InChIKeyQHACBFWYWJKZHV-UHFFFAOYSA-N
XLogP1.57
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064989
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
(2R)-7-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067238
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025
(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067487
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
N-(5-chloro-2-methoxyphenyl)-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92870990
(2S)-6-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 95067543
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
N-(3,4-dimethylphenyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carboxamide
CID 46329396
(2R)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 53064961) is 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)c1.
What is the InChIKey of 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QHACBFWYWJKZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-14-21(26)23-19-13-18(4-5-20(19)32-14)33(28,29)25-8-6-24(7-9-25)22(27)15-10-16(30-2)12-17(11-15)31-3/h4-5,10-14H,6-9H2,1-3H3,(H,23,26).
What are the key properties of 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 475.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).