3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C21H23N3O5S — CID 53121305

IUPAC3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(C)c4)CC3)ccc21
InChIInChI=1S/C21H23N3O5S/c1-3-24-18-8-7-17(14-19(18)29-21(24)26)30(27,28)23-11-9-22(10-12-23)20(25)16-6-4-5-15(2)13-16/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyQYVMIGXJDABOIU-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.07
Rot. Bonds4

About 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 53121305) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID53121305
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(C)c4)CC3)ccc21
InChIInChI=1S/C21H23N3O5S/c1-3-24-18-8-7-17(14-19(18)29-21(24)26)30(27,28)23-11-9-22(10-12-23)20(25)16-6-4-5-15(2)13-16/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyQYVMIGXJDABOIU-UHFFFAOYSA-N
XLogP2.07
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one
CID 99784761
6-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121288
N-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53121285
6-[4-[2-(3,5-dimethoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121323
6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 95089748
N-[4-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121281
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389
3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259756

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 53121305) is 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(C)c4)CC3)ccc21.
What is the InChIKey of 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is QYVMIGXJDABOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-24-18-8-7-17(14-19(18)29-21(24)26)30(27,28)23-11-9-22(10-12-23)20(25)16-6-4-5-15(2)13-16/h4-8,13-14H,3,9-12H2,1-2H3.
What are the key properties of 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 429.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53121305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).