6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H25N3O6S — CID 22551389

IUPAC6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H25N3O6S/c1-30-17-4-2-16(3-5-17)24-9-11-25(12-10-24)22(27)8-13-32(28,29)18-6-7-20-19(14-18)23-21(26)15-31-20/h2-7,14H,8-13,15H2,1H3,(H,23,26)
InChIKeyHFASQHKVPNKIKJ-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.54
Rot. Bonds6

About 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 22551389) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID22551389
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H25N3O6S/c1-30-17-4-2-16(3-5-17)24-9-11-25(12-10-24)22(27)8-13-32(28,29)18-6-7-20-19(14-18)23-21(26)15-31-20/h2-7,14H,8-13,15H2,1H3,(H,23,26)
InChIKeyHFASQHKVPNKIKJ-UHFFFAOYSA-N
XLogP1.54
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-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

N-ethyl-N-(4-methoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551409
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551370
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
7-(3-oxo-3-piperidin-1-ylpropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126459857
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3240670
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
6-chloro-7-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064746
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
N-(3-methylbutyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551362
methyl 4-[3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoylamino]benzoate
CID 22551405
7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121941

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 22551389) is 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one is COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HFASQHKVPNKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-30-17-4-2-16(3-5-17)24-9-11-25(12-10-24)22(27)8-13-32(28,29)18-6-7-20-19(14-18)23-21(26)15-31-20/h2-7,14H,8-13,15H2,1H3,(H,23,26).
What are the key properties of 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.52 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22551389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).