5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole

C18H16ClF2N3O3S — CID 53078408

IUPAC5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H16ClF2N3O3S/c19-12-1-4-17-16(9-12)22-18(27-17)11-23-5-7-24(8-6-23)28(25,26)13-2-3-14(20)15(21)10-13/h1-4,9-10H,5-8,11H2
InChIKeyPQTVUYXMDIFJOR-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.27
Rot. Bonds4

About 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole

5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 53078408) has the molecular formula C18H16ClF2N3O3S and a molecular weight of 427.86 g/mol. Its IUPAC name is 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole
PubChem CID53078408
Molecular FormulaC18H16ClF2N3O3S
Molecular Weight427.86 g/mol
Exact Mass427.06
IUPAC Name5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H16ClF2N3O3S/c19-12-1-4-17-16(9-12)22-18(27-17)11-23-5-7-24(8-6-23)28(25,26)13-2-3-14(20)15(21)10-13/h1-4,9-10H,5-8,11H2
InChIKeyPQTVUYXMDIFJOR-UHFFFAOYSA-N
XLogP3.27
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole (CID 53078408) is 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole is O=S(=O)(c1ccc(F)c(F)c1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is PQTVUYXMDIFJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3S/c19-12-1-4-17-16(9-12)22-18(27-17)11-23-5-7-24(8-6-23)28(25,26)13-2-3-14(20)15(21)10-13/h1-4,9-10H,5-8,11H2.
What are the key properties of 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 427.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 53078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).