3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one

C22H21N3O4S — CID 2497260

IUPAC3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H21N3O4S/c26-22-25(20-7-3-4-8-21(20)29-22)16-23-11-13-24(14-12-23)30(27,28)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2
InChIKeyLITQSWHNJLXYFG-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.71
Rot. Bonds4

About 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one

3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 2497260) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID2497260
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H21N3O4S/c26-22-25(20-7-3-4-8-21(20)29-22)16-23-11-13-24(14-12-23)30(27,28)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2
InChIKeyLITQSWHNJLXYFG-UHFFFAOYSA-N
XLogP2.71
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 27074799
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42911287
3-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2663721
ethyl 4-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2077959
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42955973
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one
CID 2086252
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
3-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 134029220
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651

Frequently Asked Questions

What is the IUPAC name of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one (CID 2497260) is 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is LITQSWHNJLXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-22-25(20-7-3-4-8-21(20)29-22)16-23-11-13-24(14-12-23)30(27,28)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2.
What are the key properties of 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one?
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 423.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2497260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).