5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole

C21H22ClN3O3S — CID 20958920

IUPAC5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)o1
InChIInChI=1S/C21H22ClN3O3S/c1-15-6-7-17(20-14-23-16(2)28-20)12-21(15)29(26,27)25-10-8-24(9-11-25)19-5-3-4-18(22)13-19/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXXNQJFZYPBCLTN-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.12
Rot. Bonds4

About 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole

5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole (PubChem CID 20958920) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
PubChem CID20958920
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
SMILESCc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)o1
InChIInChI=1S/C21H22ClN3O3S/c1-15-6-7-17(20-14-23-16(2)28-20)12-21(15)29(26,27)25-10-8-24(9-11-25)19-5-3-4-18(22)13-19/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXXNQJFZYPBCLTN-UHFFFAOYSA-N
XLogP4.12
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958962
5-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 20958802
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
5-[3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-oxazole
CID 20958910
N-(3-chloro-2-methylphenyl)-2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20958925
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
1-(3-chlorophenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 997461
2-cyclopropyl-5-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole
CID 20959137
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 122343590
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354
(1S,5R)-9-methyl-7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135120650

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
The IUPAC name of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole (CID 20958920) is 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole.
What is the SMILES notation for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
The canonical SMILES for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole is Cc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)o1.
What is the InChIKey of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
The InChIKey is XXNQJFZYPBCLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-15-6-7-17(20-14-23-16(2)28-20)12-21(15)29(26,27)25-10-8-24(9-11-25)19-5-3-4-18(22)13-19/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole?
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole has a molecular weight of 431.95 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-methylphenyl]-2-methyl-1,3-oxazole is sourced from PubChem (CID 20958920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).