1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C105H101ClF2N10O20S9 — CID 159045235

About 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 159045235) has the molecular formula C105H101ClF2N10O20S9 and a molecular weight of 2185.06 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 159045235
• Molecular Formula: C105H101ClF2N10O20S9
• Molecular Weight: 2185.06 g/mol
• Exact Mass: 2182.43
• IUPAC Name: 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc4ccccc4s3)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1
• InChI: InChI=1S/2C22H22N2O4S2.C21H19ClN2O4S2.C21H20N2O4S2.C19H18F2N2O4S/c1-15-5-4-7-17-14-28-22(25)24(21(15)17)18-9-11-23(12-10-18)30(26,27)20-13-16-6-2-3-8-19(16)29-20;1-15-6-7-19-17(12-15)14-28-22(25)24(19)18-8-10-23(11-9-18)30(26,27)21-13-16-4-2-3-5-20(16)29-21;22-16-5-6-18-15(11-16)13-28-21(25)24(18)17-7-9-23(10-8-17)30(26,27)20-12-14-3-1-2-4-19(14)29-20;24-21-23(18-7-3-1-6-16(18)14-27-21)17-9-11-22(12-10-17)29(25,26)20-13-15-5-2-4-8-19(15)28-20;20-14-5-6-16(21)18(11-14)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h2-8,13,18H,9-12,14H2,1H3;2-7,12-13,18H,8-11,14H2,1H3;1-6,11-12,17H,7-10,13H2;1-8,13,17H,9-12,14H2;1-6,11,15H,7-10,12H2
• InChIKey: JWOLLCCEMJGSMJ-UHFFFAOYSA-N
• XLogP: 21.39
• TPSA: 334.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.06
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 159045235) is 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is Cc1ccc2c(c1)COC(=O)N2C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1.Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cc4ccccc4s3)CC1)C(=O)OC2.O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1.

What is the InChIKey of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is JWOLLCCEMJGSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N2O4S2.C21H19ClN2O4S2.C21H20N2O4S2.C19H18F2N2O4S/c1-15-5-4-7-17-14-28-22(25)24(21(15)17)18-9-11-23(12-10-18)30(26,27)20-13-16-6-2-3-8-19(16)29-20;1-15-6-7-19-17(12-15)14-28-22(25)24(19)18-8-10-23(11-9-18)30(26,27)21-13-16-4-2-3-5-20(16)29-21;22-16-5-6-18-15(11-16)13-28-21(25)24(18)17-7-9-23(10-8-17)30(26,27)20-12-14-3-1-2-4-19(14)29-20;24-21-23(18-7-3-1-6-16(18)14-27-21)17-9-11-22(12-10-17)29(25,26)20-13-15-5-2-4-8-19(15)28-20;20-14-5-6-16(21)18(11-14)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h2-8,13,18H,9-12,14H2,1H3;2-7,12-13,18H,8-11,14H2,1H3;1-6,11-12,17H,7-10,13H2;1-8,13,17H,9-12,14H2;1-6,11,15H,7-10,12H2.

What are the key properties of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 2185.06 g/mol, XLogP of 21.39, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-chloro-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one;1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one;1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 159045235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).