3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C19H24N4O5S — CID 86901874

IUPAC3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C19H24N4O5S/c1-14-6-7-15(23(24)25)12-19(14)29(26,27)22-10-8-21(9-11-22)13-17-16-4-2-3-5-18(16)28-20-17/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyQCRVMJZPAXYABJ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.28
Rot. Bonds5

About 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901874) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901874
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C19H24N4O5S/c1-14-6-7-15(23(24)25)12-19(14)29(26,27)22-10-8-21(9-11-22)13-17-16-4-2-3-5-18(16)28-20-17/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyQCRVMJZPAXYABJ-UHFFFAOYSA-N
XLogP2.28
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole 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

5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901871
3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901903
2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 27178275
3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901886
3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901895
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 30463630
N-cyclohexyl-3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46560014
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901874) is 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2noc3c2CCCC3)CC1.
What is the InChIKey of 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is QCRVMJZPAXYABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-14-6-7-15(23(24)25)12-19(14)29(26,27)22-10-8-21(9-11-22)13-17-16-4-2-3-5-18(16)28-20-17/h6-7,12H,2-5,8-11,13H2,1H3.
What are the key properties of 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 420.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).