2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid

C21H20ClFN2O7S — CID 68531310

IUPAC2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCOc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(C(=O)O)c(Cl)cc3F)CC1)C(=O)OC2
InChIInChI=1S/C21H20ClFN2O7S/c1-31-17-4-2-3-12-11-32-21(28)25(19(12)17)13-5-7-24(8-6-13)33(29,30)18-9-14(20(26)27)15(22)10-16(18)23/h2-4,9-10,13H,5-8,11H2,1H3,(H,26,27)
InChIKeyFVEQBNFEBSOZEC-UHFFFAOYSA-N
MW498.92 g/mol
LogP3.50
Rot. Bonds5

About 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid

2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 68531310) has the molecular formula C21H20ClFN2O7S and a molecular weight of 498.92 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID68531310
Molecular FormulaC21H20ClFN2O7S
Molecular Weight498.92 g/mol
Exact Mass498.07
IUPAC Name2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESCOc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(C(=O)O)c(Cl)cc3F)CC1)C(=O)OC2
InChIInChI=1S/C21H20ClFN2O7S/c1-31-17-4-2-3-12-11-32-21(28)25(19(12)17)13-5-7-24(8-6-13)33(29,30)18-9-14(20(26)27)15(22)10-16(18)23/h2-4,9-10,13H,5-8,11H2,1H3,(H,26,27)
InChIKeyFVEQBNFEBSOZEC-UHFFFAOYSA-N
XLogP3.50
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methoxy-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 68527761
1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792763
8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531785
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792736
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 142998166
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 142998713
1-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792706
2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 68677744
1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 58792918
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
CID 68531348
1-[1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 68525238

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid (CID 68531310) is 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid is COc1cccc2c1N(C1CCN(S(=O)(=O)c3cc(C(=O)O)c(Cl)cc3F)CC1)C(=O)OC2.
What is the InChIKey of 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is FVEQBNFEBSOZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O7S/c1-31-17-4-2-3-12-11-32-21(28)25(19(12)17)13-5-7-24(8-6-13)33(29,30)18-9-14(20(26)27)15(22)10-16(18)23/h2-4,9-10,13H,5-8,11H2,1H3,(H,26,27).
What are the key properties of 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 498.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[4-(8-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 68531310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).