2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid

C20H19ClN2O6S — CID 142998166

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H19ClN2O6S/c21-14-5-6-17-13(11-14)12-29-20(26)23(17)15-7-9-22(10-8-15)30(27,28)18-4-2-1-3-16(18)19(24)25/h1-6,11,15H,7-10,12H2,(H,24,25)
InChIKeyNKCQUFBLWDXDIP-UHFFFAOYSA-N
MW450.90 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 142998166) has the molecular formula C20H19ClN2O6S and a molecular weight of 450.90 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
PubChem CID142998166
Molecular FormulaC20H19ClN2O6S
Molecular Weight450.90 g/mol
Exact Mass450.07
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H19ClN2O6S/c21-14-5-6-17-13(11-14)12-29-20(26)23(17)15-7-9-22(10-8-15)30(27,28)18-4-2-1-3-16(18)19(24)25/h1-6,11,15H,7-10,12H2,(H,24,25)
InChIKeyNKCQUFBLWDXDIP-UHFFFAOYSA-N
XLogP3.35
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792885
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 11774808
6-chloro-1-[1-(4-chloro-2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792674
1-(1-benzylsulfonylpiperidin-4-yl)-6-chloro-4H-3,1-benzoxazin-2-one
CID 11486971
methyl 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoate
CID 58792761
6-chloro-1-[1-(4-iodophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 142998636
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703
6-chloro-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11270528
6-chloro-1-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68531643
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
6-amino-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 89125963
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid (CID 142998166) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is NKCQUFBLWDXDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6S/c21-14-5-6-17-13(11-14)12-29-20(26)23(17)15-7-9-22(10-8-15)30(27,28)18-4-2-1-3-16(18)19(24)25/h1-6,11,15H,7-10,12H2,(H,24,25).
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 450.90 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 142998166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).