6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one

C34H33N3O6S — CID 118726694

IUPAC6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H33N3O6S/c1-24-20-32-29(21-33(24)44(40,41)36-18-16-35(17-19-36)28-10-6-7-11-31(28)42-2)37(34(39)23-43-32)22-30(38)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-15,20-21H,16-19,22-23H2,1-2H3
InChIKeyTXDNOTARPBHVRK-UHFFFAOYSA-N
MW611.72 g/mol
LogP4.79
Rot. Bonds8

About 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one

6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 118726694) has the molecular formula C34H33N3O6S and a molecular weight of 611.72 g/mol. Its IUPAC name is 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one
PubChem CID118726694
Molecular FormulaC34H33N3O6S
Molecular Weight611.72 g/mol
Exact Mass611.21
IUPAC Name6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C34H33N3O6S/c1-24-20-32-29(21-33(24)44(40,41)36-18-16-35(17-19-36)28-10-6-7-11-31(28)42-2)37(34(39)23-43-32)22-30(38)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-15,20-21H,16-19,22-23H2,1-2H3
InChIKeyTXDNOTARPBHVRK-UHFFFAOYSA-N
XLogP4.79
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-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

4-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 118726691
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 91669754
1-(4-methoxy-2-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 113077346
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2335095
1-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 23932557
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
6-(3,4-dimethoxyphenyl)-4-phenacylpyrido[3,2-b][1,4]oxazin-3-one
CID 58346248
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one (CID 118726694) is 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one is COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is TXDNOTARPBHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6S/c1-24-20-32-29(21-33(24)44(40,41)36-18-16-35(17-19-36)28-10-6-7-11-31(28)42-2)37(34(39)23-43-32)22-30(38)27-14-12-26(13-15-27)25-8-4-3-5-9-25/h3-15,20-21H,16-19,22-23H2,1-2H3.
What are the key properties of 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one?
6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 611.72 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-7-methyl-4-[2-oxo-2-(4-phenylphenyl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 118726694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).