6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C21H23N3O6S — CID 53121225

IUPAC6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1
InChIInChI=1S/C21H23N3O6S/c1-22-18-7-6-17(14-19(18)30-21(22)26)31(27,28)24-10-8-23(9-11-24)20(25)13-15-4-3-5-16(12-15)29-2/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyJLVQZONNDGFTNX-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.22
Rot. Bonds5

About 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 53121225) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID53121225
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1
InChIInChI=1S/C21H23N3O6S/c1-22-18-7-6-17(14-19(18)30-21(22)26)31(27,28)24-10-8-23(9-11-24)20(25)13-15-4-3-5-16(12-15)29-2/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyJLVQZONNDGFTNX-UHFFFAOYSA-N
XLogP1.22
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121362
6-[4-[2-(3,5-dimethoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121323
N-[4-[2-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121210
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 110422305
(2S)-2-ethyl-6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067595
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
N-[4-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121281
2-(3-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 78568583
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-3-propan-2-yl-1,3-benzoxazol-2-one
CID 53121356

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 53121225) is 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is COc1cccc(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1.
What is the InChIKey of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is JLVQZONNDGFTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-22-18-7-6-17(14-19(18)30-21(22)26)31(27,28)24-10-8-23(9-11-24)20(25)13-15-4-3-5-16(12-15)29-2/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 445.50 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53121225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).