2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole

C18H18ClN3O3S — CID 167937061

IUPAC2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-13-12-14(6-7-15(13)19)26(23,24)22-10-8-21(9-11-22)18-20-16-4-2-3-5-17(16)25-18/h2-7,12H,8-11H2,1H3
InChIKeyUKFUOWGLKSNIPS-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.30
Rot. Bonds3

About 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole

2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole (PubChem CID 167937061) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
PubChem CID167937061
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S/c1-13-12-14(6-7-15(13)19)26(23,24)22-10-8-21(9-11-22)18-20-16-4-2-3-5-17(16)25-18/h2-7,12H,8-11H2,1H3
InChIKeyUKFUOWGLKSNIPS-UHFFFAOYSA-N
XLogP3.30
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
CID 40782819
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
4-(1,3-benzoxazol-2-yl)-N,N-diethylpiperazine-1-sulfonamide
CID 33324562
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26051093
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
CID 166603660
4-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081105
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
CID 110760491
3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-methyl-1,2-oxazole
CID 110645928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole (CID 167937061) is 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole is Cc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4o3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole?
The InChIKey is UKFUOWGLKSNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-13-12-14(6-7-15(13)19)26(23,24)22-10-8-21(9-11-22)18-20-16-4-2-3-5-17(16)25-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole?
2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole has a molecular weight of 391.88 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 167937061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).