5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C19H21N3O4S — CID 110361301

IUPAC5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1CS(=O)(=O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H21N3O4S/c1-14-4-2-3-5-15(14)13-27(24,25)22-10-8-21(9-11-22)16-6-7-18-17(12-16)20-19(23)26-18/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyWSSHXTGCTJSDDL-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.08
Rot. Bonds4

About 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 110361301) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID110361301
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1CS(=O)(=O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1
InChIInChI=1S/C19H21N3O4S/c1-14-4-2-3-5-15(14)13-27(24,25)22-10-8-21(9-11-22)16-6-7-18-17(12-16)20-19(23)26-18/h2-7,12H,8-11,13H2,1H3,(H,20,23)
InChIKeyWSSHXTGCTJSDDL-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642516
7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358109
5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662246
5-piperidin-1-yl-3H-1,3-benzoxazol-2-one
CID 23074043
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
5-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662236
N,N-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819070
6-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361416
5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 110642497
5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662247
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361418
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110290772

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 110361301) is 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is Cc1ccccc1CS(=O)(=O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1.
What is the InChIKey of 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WSSHXTGCTJSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-14-4-2-3-5-15(14)13-27(24,25)22-10-8-21(9-11-22)16-6-7-18-17(12-16)20-19(23)26-18/h2-7,12H,8-11,13H2,1H3,(H,20,23).
What are the key properties of 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 387.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110361301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).