6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one

C14H17N3O5S — CID 100830319

IUPAC6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)CC1
InChIInChI=1S/C14H17N3O5S/c1-9-7-11-12(22-14(19)15-11)8-13(9)23(20,21)17-5-3-16(4-6-17)10(2)18/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyCNLBRGGWAGIPLE-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.28
Rot. Bonds2

About 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one

6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 100830319) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one
PubChem CID100830319
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)CC1
InChIInChI=1S/C14H17N3O5S/c1-9-7-11-12(22-14(19)15-11)8-13(9)23(20,21)17-5-3-16(4-6-17)10(2)18/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyCNLBRGGWAGIPLE-UHFFFAOYSA-N
XLogP0.28
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one 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

6-(2,6-dimethylmorpholin-4-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one
CID 110210650
1-[4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110758890
1-[4-[4-(1,1-dioxothiazinan-2-yl)-2,5-dimethylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 39776055
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 146024901
6-(azepan-1-ylsulfonyl)-7-methyl-1,4-dihydroquinoxaline-2,3-dione
CID 20913976
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400173
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 108782939

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one (CID 100830319) is 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one is CC(=O)N1CCN(S(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is CNLBRGGWAGIPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-9-7-11-12(22-14(19)15-11)8-13(9)23(20,21)17-5-3-16(4-6-17)10(2)18/h7-8H,3-6H2,1-2H3,(H,15,19).
What are the key properties of 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one?
6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 339.37 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 100830319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).