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

C22H24ClN3O6S — CID 95089748

IUPAC6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H24ClN3O6S/c1-3-26-19-8-7-18(14-20(19)32-22(26)28)33(29,30)25-11-9-24(10-12-25)21(27)15(2)31-17-6-4-5-16(23)13-17/h4-8,13-15H,3,9-12H2,1-2H3/t15-/m1/s1
InChIKeyDAIYWYWSXHQRHG-OAHLLOKOSA-N
MW493.97 g/mol
LogP2.57
Rot. Bonds6

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

6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 95089748) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
PubChem CID95089748
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(Cl)c4)CC3)ccc21
InChIInChI=1S/C22H24ClN3O6S/c1-3-26-19-8-7-18(14-20(19)32-22(26)28)33(29,30)25-11-9-24(10-12-25)21(27)15(2)31-17-6-4-5-16(23)13-17/h4-8,13-15H,3,9-12H2,1-2H3/t15-/m1/s1
InChIKeyDAIYWYWSXHQRHG-OAHLLOKOSA-N
XLogP2.57
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121288
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
3-ethyl-6-[4-(3-methylbenzoyl)piperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 53121305
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067390
6-[4-[2-(3,5-dimethoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121323
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one
CID 99784761
N-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 53121285
N-[4-[2-[4-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53121281
6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 95086875
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one (CID 95089748) is 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)[C@@H](C)Oc4cccc(Cl)c4)CC3)ccc21.
What is the InChIKey of 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is DAIYWYWSXHQRHG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-3-26-19-8-7-18(14-20(19)32-22(26)28)33(29,30)25-11-9-24(10-12-25)21(27)15(2)31-17-6-4-5-16(23)13-17/h4-8,13-15H,3,9-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one?
6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 493.97 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 95089748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).