4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine

C21H22ClN3O4S — CID 3446909

IUPAC4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCN1CCOCC1
InChIInChI=1S/C21H22ClN3O4S/c22-17-8-6-16(7-9-17)19-24-21(30(26,27)18-4-2-1-3-5-18)20(29-19)23-10-11-25-12-14-28-15-13-25/h1-9,23H,10-15H2
InChIKeyMLWUCIZXGDOZIO-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.57
Rot. Bonds7

About 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine

4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine (PubChem CID 3446909) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
PubChem CID3446909
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine
SMILESO=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCN1CCOCC1
InChIInChI=1S/C21H22ClN3O4S/c22-17-8-6-16(7-9-17)19-24-21(30(26,27)18-4-2-1-3-5-18)20(29-19)23-10-11-25-12-14-28-15-13-25/h1-9,23H,10-15H2
InChIKeyMLWUCIZXGDOZIO-UHFFFAOYSA-N
XLogP3.57
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine?
The IUPAC name of 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine (CID 3446909) is 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine?
The canonical SMILES for 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine is O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCN1CCOCC1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine?
The InChIKey is MLWUCIZXGDOZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c22-17-8-6-16(7-9-17)19-24-21(30(26,27)18-4-2-1-3-5-18)20(29-19)23-10-11-25-12-14-28-15-13-25/h1-9,23H,10-15H2.
What are the key properties of 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine?
4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine has a molecular weight of 447.94 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,3-oxazol-5-amine is sourced from PubChem (CID 3446909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).