2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole

C18H18ClN3O3S — CID 53078397

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-6-7-17-16(12-14)20-18(25-17)13-21-8-10-22(11-9-21)26(23,24)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyATOOCOMVUPSCLD-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.99
Rot. Bonds4

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

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole (PubChem CID 53078397) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole
PubChem CID53078397
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-6-7-17-16(12-14)20-18(25-17)13-21-8-10-22(11-9-21)26(23,24)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyATOOCOMVUPSCLD-UHFFFAOYSA-N
XLogP2.99
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole (CID 53078397) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole is O=S(=O)(c1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole?
The InChIKey is ATOOCOMVUPSCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c19-14-6-7-17-16(12-14)20-18(25-17)13-21-8-10-22(11-9-21)26(23,24)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole has a molecular weight of 391.88 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 53078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).