4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole

C20H20ClN3O3S — CID 1244725

IUPAC4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20ClN3O3S/c1-23-11-13-24(14-12-23)20-19(28(25,26)15-7-3-2-4-8-15)22-18(27-20)16-9-5-6-10-17(16)21/h2-10H,11-14H2,1H3
InChIKeyJRCDRZBTYIOGJB-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.58
Rot. Bonds4

About 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole

4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole (PubChem CID 1244725) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole
PubChem CID1244725
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20ClN3O3S/c1-23-11-13-24(14-12-23)20-19(28(25,26)15-7-3-2-4-8-15)22-18(27-20)16-9-5-6-10-17(16)21/h2-10H,11-14H2,1H3
InChIKeyJRCDRZBTYIOGJB-UHFFFAOYSA-N
XLogP3.58
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The IUPAC name of 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole (CID 1244725) is 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The canonical SMILES for 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole is CN1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The InChIKey is JRCDRZBTYIOGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-23-11-13-24(14-12-23)20-19(28(25,26)15-7-3-2-4-8-15)22-18(27-20)16-9-5-6-10-17(16)21/h2-10H,11-14H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole has a molecular weight of 417.92 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(2-chlorophenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole is sourced from PubChem (CID 1244725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).