6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C21H20ClN3O6S — CID 30838373

IUPAC6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H20ClN3O6S/c22-15-10-16-18(31-12-20(26)23-16)11-19(15)32(28,29)25-6-4-24(5-7-25)21(27)14-1-2-17-13(9-14)3-8-30-17/h1-2,9-11H,3-8,12H2,(H,23,26)
InChIKeyUTTRPQBQYPVFRG-UHFFFAOYSA-N
MW477.93 g/mol
LogP1.75
Rot. Bonds3

About 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 30838373) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID30838373
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Name6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)c(Cl)cc2N1
InChIInChI=1S/C21H20ClN3O6S/c22-15-10-16-18(31-12-20(26)23-16)11-19(15)32(28,29)25-6-4-24(5-7-25)21(27)14-1-2-17-13(9-14)3-8-30-17/h1-2,9-11H,3-8,12H2,(H,23,26)
InChIKeyUTTRPQBQYPVFRG-UHFFFAOYSA-N
XLogP1.75
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-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-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064765
6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 25488232
4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
[4-(benzenesulfonyl)piperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 110805144
7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064715
2,3-dihydro-1-benzofuran-5-yl-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 39634509
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
1-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 154748259
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 30838373) is 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UTTRPQBQYPVFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c22-15-10-16-18(31-12-20(26)23-16)11-19(15)32(28,29)25-6-4-24(5-7-25)21(27)14-1-2-17-13(9-14)3-8-30-17/h1-2,9-11H,3-8,12H2,(H,23,26).
What are the key properties of 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 477.93 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 30838373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).