[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone

C18H21Cl2N3O4S — CID 26261127

IUPAC[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl2N3O4S/c1-11(2)17-16(12(3)21-27-17)18(24)22-6-8-23(9-7-22)28(25,26)13-4-5-14(19)15(20)10-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGMQKORGFIZRKAE-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.56
Rot. Bonds4

About [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 26261127) has the molecular formula C18H21Cl2N3O4S and a molecular weight of 446.36 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID26261127
Molecular FormulaC18H21Cl2N3O4S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Name[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H21Cl2N3O4S/c1-11(2)17-16(12(3)21-27-17)18(24)22-6-8-23(9-7-22)28(25,26)13-4-5-14(19)15(20)10-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGMQKORGFIZRKAE-UHFFFAOYSA-N
XLogP3.56
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 9156672
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26312429
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9326894
ethyl 1-[4-[4-[4-[4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 66577848
4-methyl-5-[4-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 18284426
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646741
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 36723947
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273169
[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 146086580
4-fluoro-N-[1-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 38812623
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 26261127) is [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone is Cc1noc(C(C)C)c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is GMQKORGFIZRKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S/c1-11(2)17-16(12(3)21-27-17)18(24)22-6-8-23(9-7-22)28(25,26)13-4-5-14(19)15(20)10-13/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone?
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 446.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 26261127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).