1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one

C22H19ClF2N2O4S2 — CID 68571755

IUPAC1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(F)c(F)cc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H19ClF2N2O4S2/c1-12-16-9-14(23)2-3-20(16)32-21(12)33(29,30)26-6-4-15(5-7-26)27-19-10-18(25)17(24)8-13(19)11-31-22(27)28/h2-3,8-10,15H,4-7,11H2,1H3
InChIKeyQRBBMVHSRWBGFG-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.45
Rot. Bonds3

About 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one

1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68571755) has the molecular formula C22H19ClF2N2O4S2 and a molecular weight of 512.99 g/mol. Its IUPAC name is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
PubChem CID68571755
Molecular FormulaC22H19ClF2N2O4S2
Molecular Weight512.99 g/mol
Exact Mass512.04
IUPAC Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(F)c(F)cc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H19ClF2N2O4S2/c1-12-16-9-14(23)2-3-20(16)32-21(12)33(29,30)26-6-4-15(5-7-26)27-19-10-18(25)17(24)8-13(19)11-31-22(27)28/h2-3,8-10,15H,4-7,11H2,1H3
InChIKeyQRBBMVHSRWBGFG-UHFFFAOYSA-N
XLogP5.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (CID 68571755) is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is Cc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(F)c(F)cc43)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is QRBBMVHSRWBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O4S2/c1-12-16-9-14(23)2-3-20(16)32-21(12)33(29,30)26-6-4-15(5-7-26)27-19-10-18(25)17(24)8-13(19)11-31-22(27)28/h2-3,8-10,15H,4-7,11H2,1H3.
What are the key properties of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one has a molecular weight of 512.99 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68571755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).