3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one

C14H17N3O5S — CID 110804558

IUPAC3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C14H17N3O5S/c1-15-11-4-3-10(9-12(11)22-14(15)19)13(18)16-5-7-17(8-6-16)23(2,20)21/h3-4,9H,5-8H2,1-2H3
InChIKeyLVHDRCUWQXQEMY-UHFFFAOYSA-N
MW339.37 g/mol
LogP-0.15
Rot. Bonds2

About 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one

3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 110804558) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
PubChem CID110804558
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21
InChIInChI=1S/C14H17N3O5S/c1-15-11-4-3-10(9-12(11)22-14(15)19)13(18)16-5-7-17(8-6-16)23(2,20)21/h3-4,9H,5-8H2,1-2H3
InChIKeyLVHDRCUWQXQEMY-UHFFFAOYSA-N
XLogP-0.15
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110807395
6-(1,4-diazepane-1-carbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 82062962
6-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-3-methyl-1,3-benzoxazol-2-one
CID 110809384
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
3-methyl-5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 110683258
(4-methylsulfonylpiperazin-1-yl)-(1-propan-2-ylindol-5-yl)methanone
CID 71702232
methyl 4-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperazine-1-carboxylate
CID 110803359
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 75461426
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 91958654
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-3H-indol-2-one
CID 110804490
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one (CID 110804558) is 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21.
What is the InChIKey of 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is LVHDRCUWQXQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-15-11-4-3-10(9-12(11)22-14(15)19)13(18)16-5-7-17(8-6-16)23(2,20)21/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one?
3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 339.37 g/mol, XLogP of -0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 110804558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).