6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C21H22ClN3O6S — CID 95067390

IUPAC6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C21H22ClN3O6S/c1-14(31-16-4-2-3-15(22)11-16)21(27)24-7-9-25(10-8-24)32(28,29)17-5-6-19-18(12-17)23-20(26)13-30-19/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyFWNSSHLVKQEPOX-AWEZNQCLSA-N
MW479.94 g/mol
LogP1.97
Rot. Bonds5

About 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067390) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID95067390
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C21H22ClN3O6S/c1-14(31-16-4-2-3-15(22)11-16)21(27)24-7-9-25(10-8-24)32(28,29)17-5-6-19-18(12-17)23-20(26)13-30-19/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyFWNSSHLVKQEPOX-AWEZNQCLSA-N
XLogP1.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064917
7-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064721
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064720
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 95086867
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 95089748
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 167931457
N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 53064933
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95067390) is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FWNSSHLVKQEPOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-14(31-16-4-2-3-15(22)11-16)21(27)24-7-9-25(10-8-24)32(28,29)17-5-6-19-18(12-17)23-20(26)13-30-19/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 479.94 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).