7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C19H20ClN3O4S — CID 22548354

IUPAC7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3)CC1)OCC(=O)N2
InChIInChI=1S/C19H20ClN3O4S/c1-13-9-16-17(27-12-19(24)21-16)11-18(13)28(25,26)23-7-5-22(6-8-23)15-4-2-3-14(20)10-15/h2-4,9-11H,5-8,12H2,1H3,(H,21,24)
InChIKeyLCOGOUQDDYFARA-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.49
Rot. Bonds3

About 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22548354) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22548354
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3)CC1)OCC(=O)N2
InChIInChI=1S/C19H20ClN3O4S/c1-13-9-16-17(27-12-19(24)21-16)11-18(13)28(25,26)23-7-5-22(6-8-23)15-4-2-3-14(20)10-15/h2-4,9-11H,5-8,12H2,1H3,(H,21,24)
InChIKeyLCOGOUQDDYFARA-UHFFFAOYSA-N
XLogP2.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064721
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548357
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
N-(3-chlorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53068305
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064702
6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064720
N-(2,3-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288640
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3R)-N-(4-chloro-2-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053111

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 22548354) is 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3)CC1)OCC(=O)N2.
What is the InChIKey of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LCOGOUQDDYFARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-13-9-16-17(27-12-19(24)21-16)11-18(13)28(25,26)23-7-5-22(6-8-23)15-4-2-3-14(20)10-15/h2-4,9-11H,5-8,12H2,1H3,(H,21,24).
What are the key properties of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 421.91 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22548354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).