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

C22H20ClFN2O4S2 — CID 68530922

IUPAC1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(F)ccc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H20ClFN2O4S2/c1-13-18-11-15(23)2-5-20(18)31-21(13)32(28,29)25-8-6-17(7-9-25)26-19-4-3-16(24)10-14(19)12-30-22(26)27/h2-5,10-11,17H,6-9,12H2,1H3
InChIKeyPDSQXFFRFXNDRU-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.31
Rot. Bonds3

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

1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68530922) has the molecular formula C22H20ClFN2O4S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
PubChem CID68530922
Molecular FormulaC22H20ClFN2O4S2
Molecular Weight495.00 g/mol
Exact Mass494.05
IUPAC Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
SMILESCc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(F)ccc43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H20ClFN2O4S2/c1-13-18-11-15(23)2-5-20(18)31-21(13)32(28,29)25-8-6-17(7-9-25)26-19-4-3-16(24)10-14(19)12-30-22(26)27/h2-5,10-11,17H,6-9,12H2,1H3
InChIKeyPDSQXFFRFXNDRU-UHFFFAOYSA-N
XLogP5.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-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-fluoro-4H-3,1-benzoxazin-2-one (CID 68530922) is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-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-fluoro-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-fluoro-4H-3,1-benzoxazin-2-one is Cc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(F)ccc43)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is PDSQXFFRFXNDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S2/c1-13-18-11-15(23)2-5-20(18)31-21(13)32(28,29)25-8-6-17(7-9-25)26-19-4-3-16(24)10-14(19)12-30-22(26)27/h2-5,10-11,17H,6-9,12H2,1H3.
What are the key properties of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one has a molecular weight of 495.00 g/mol, XLogP of 5.31, 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-fluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68530922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).