6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C15H20ClN3O4S — CID 51329950

IUPAC6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC(C)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C15H20ClN3O4S/c1-10(2)18-3-5-19(6-4-18)24(21,22)14-8-13-12(7-11(14)16)17-15(20)9-23-13/h7-8,10H,3-6,9H2,1-2H3,(H,17,20)
InChIKeyIDLUZVPZOIGZKO-UHFFFAOYSA-N
MW373.86 g/mol
LogP1.39
Rot. Bonds3

About 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 51329950) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID51329950
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC(C)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C15H20ClN3O4S/c1-10(2)18-3-5-19(6-4-18)24(21,22)14-8-13-12(7-11(14)16)17-15(20)9-23-13/h7-8,10H,3-6,9H2,1-2H3,(H,17,20)
InChIKeyIDLUZVPZOIGZKO-UHFFFAOYSA-N
XLogP1.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
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
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
6-chloro-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4H-1,4-benzoxazin-3-one
CID 55682183
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-cyclopentylpiperidine-4-carboxamide
CID 46288738
6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92726823
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
(2S,3aS,7aR)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124721438

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 51329950) is 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is CC(C)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1.
What is the InChIKey of 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is IDLUZVPZOIGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-10(2)18-3-5-19(6-4-18)24(21,22)14-8-13-12(7-11(14)16)17-15(20)9-23-13/h7-8,10H,3-6,9H2,1-2H3,(H,17,20).
What are the key properties of 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 373.86 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 51329950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).