6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C19H21N3O4S — CID 110398823

IUPAC6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
InChIInChI=1S/C19H21N3O4S/c1-14-3-2-4-15(11-14)13-21-7-9-22(10-8-21)27(24,25)16-5-6-17-18(12-16)26-19(23)20-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,23)
InChIKeyWDEDXGYHQARJOQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.94
Rot. Bonds4

About 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 110398823) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID110398823
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCc1cccc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
InChIInChI=1S/C19H21N3O4S/c1-14-3-2-4-15(11-14)13-21-7-9-22(10-8-21)27(24,25)16-5-6-17-18(12-16)26-19(23)20-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,23)
InChIKeyWDEDXGYHQARJOQ-UHFFFAOYSA-N
XLogP1.94
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 46971295
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-[(3-methylphenyl)methyl]piperazine
CID 55361889
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 108782939
N-[2-methoxy-5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
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CID 110658870
N-cyclopentyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 25040953
methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
CID 3701220
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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 110398823) is 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is Cc1cccc(CN2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1.
What is the InChIKey of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is WDEDXGYHQARJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-14-3-2-4-15(11-14)13-21-7-9-22(10-8-21)27(24,25)16-5-6-17-18(12-16)26-19(23)20-17/h2-6,11-12H,7-10,13H2,1H3,(H,20,23).
What are the key properties of 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 387.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110398823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).