1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H20ClN3O4S — CID 89125976

IUPAC1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESNc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C19H20ClN3O4S/c20-16-11-14(21)5-6-18(16)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h1-6,11,15H,7-10,12,21H2
InChIKeySQJSRAMEDOKNBY-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.23
Rot. Bonds3

About 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 89125976) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID89125976
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESNc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1
InChIInChI=1S/C19H20ClN3O4S/c20-16-11-14(21)5-6-18(16)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h1-6,11,15H,7-10,12,21H2
InChIKeySQJSRAMEDOKNBY-UHFFFAOYSA-N
XLogP3.23
TPSA92.94 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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 89125976) is 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Nc1ccc(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1.
What is the InChIKey of 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is SQJSRAMEDOKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c20-16-11-14(21)5-6-18(16)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h1-6,11,15H,7-10,12,21H2.
What are the key properties of 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 421.91 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-2-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 89125976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).