7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C19H21N3O4S — CID 110358109

IUPAC7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1CS(=O)(=O)N1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C19H21N3O4S/c1-14-5-2-3-6-15(14)13-27(24,25)22-11-9-21(10-12-22)17-8-4-7-16-18(17)26-19(23)20-16/h2-8H,9-13H2,1H3,(H,20,23)
InChIKeyYENVEMNNNXYMHN-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.08
Rot. Bonds4

About 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 110358109) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID110358109
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1CS(=O)(=O)N1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIInChI=1S/C19H21N3O4S/c1-14-5-2-3-6-15(14)13-27(24,25)22-11-9-21(10-12-22)17-8-4-7-16-18(17)26-19(23)20-16/h2-8H,9-13H2,1H3,(H,20,23)
InChIKeyYENVEMNNNXYMHN-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]-3H-1,3-benzoxazol-2-one
CID 110361301
7-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358105
5-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642516
7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 20644640
7-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-3H-1,3-benzoxazol-2-one
CID 15950607
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxamide
CID 110358081
1-ethylsulfonyl-4-(2-methylphenyl)piperazine
CID 6468889
N,N-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819070
7-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110358018
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110290772
7-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110355132

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 110358109) is 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is Cc1ccccc1CS(=O)(=O)N1CCN(c2cccc3[nH]c(=O)oc23)CC1.
What is the InChIKey of 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YENVEMNNNXYMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-14-5-2-3-6-15(14)13-27(24,25)22-11-9-21(10-12-22)17-8-4-7-16-18(17)26-19(23)20-16/h2-8H,9-13H2,1H3,(H,20,23).
What are the key properties of 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?
7-[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 7-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110358109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).