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

C18H18ClN3O5S2 — CID 53064765

IUPAC6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)s1
InChIInChI=1S/C18H18ClN3O5S2/c1-11-2-3-15(28-11)18(24)21-4-6-22(7-5-21)29(25,26)16-9-14-13(8-12(16)19)20-17(23)10-27-14/h2-3,8-9H,4-7,10H2,1H3,(H,20,23)
InChIKeyDRWRRKBAWJMPTQ-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.19
Rot. Bonds3

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

6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064765) has the molecular formula C18H18ClN3O5S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID53064765
Molecular FormulaC18H18ClN3O5S2
Molecular Weight455.95 g/mol
Exact Mass455.04
IUPAC Name6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)s1
InChIInChI=1S/C18H18ClN3O5S2/c1-11-2-3-15(28-11)18(24)21-4-6-22(7-5-21)29(25,26)16-9-14-13(8-12(16)19)20-17(23)10-27-14/h2-3,8-9H,4-7,10H2,1H3,(H,20,23)
InChIKeyDRWRRKBAWJMPTQ-UHFFFAOYSA-N
XLogP2.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-chloro-7-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 25488232
6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 30838373
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
6-chloro-7-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064746
7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064715
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
7-(4-benzylpiperazin-1-yl)sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548481
6-chloro-7-(3,3-difluoroazetidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 138006957
(2R)-2-ethyl-6-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067648
(2S)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 92863811
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 53064765) is 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)s1.
What is the InChIKey of 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is DRWRRKBAWJMPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S2/c1-11-2-3-15(28-11)18(24)21-4-6-22(7-5-21)29(25,26)16-9-14-13(8-12(16)19)20-17(23)10-27-14/h2-3,8-9H,4-7,10H2,1H3,(H,20,23).
What are the key properties of 6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 455.95 g/mol, XLogP of 2.19, 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-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).