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

C37H35ClF4N3O6S3+ — CID 87879470

IUPAC1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one
SMILESCc1c(S(=O)(=O)N2CCC([N+]3(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)C(=O)OCC4=CC(F)(F)C(F)(F)C=C43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C37H35ClF4N3O6S3/c1-23-30-19-26(38)9-10-32(30)52-34(23)54(49,50)44-17-13-28(14-18-44)45(31-21-37(41,42)36(39,40)20-25(31)22-51-35(45)46)27-11-15-43(16-12-27)53(47,48)33-8-4-6-24-5-2-3-7-29(24)33/h2-10,19-21,27-28H,11-18,22H2,1H3/q+1
InChIKeyGCOVOGGRGVHTGJ-UHFFFAOYSA-N
MW825.35 g/mol
LogP8.08
Rot. Bonds6

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

1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one (PubChem CID 87879470) has the molecular formula C37H35ClF4N3O6S3+ and a molecular weight of 825.35 g/mol. Its IUPAC name is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one.

Molecular Properties

Compound Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one
PubChem CID87879470
Molecular FormulaC37H35ClF4N3O6S3+
Molecular Weight825.35 g/mol
Exact Mass824.13
IUPAC Name1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one
SMILESCc1c(S(=O)(=O)N2CCC([N+]3(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)C(=O)OCC4=CC(F)(F)C(F)(F)C=C43)CC2)sc2ccc(Cl)cc12
InChIInChI=1S/C37H35ClF4N3O6S3/c1-23-30-19-26(38)9-10-32(30)52-34(23)54(49,50)44-17-13-28(14-18-44)45(31-21-37(41,42)36(39,40)20-25(31)22-51-35(45)46)27-11-15-43(16-12-27)53(47,48)33-8-4-6-24-5-2-3-7-29(24)33/h2-10,19-21,27-28H,11-18,22H2,1H3/q+1
InChIKeyGCOVOGGRGVHTGJ-UHFFFAOYSA-N
XLogP8.08
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.35
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one?
The IUPAC name of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one (CID 87879470) is 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one.
What is the SMILES notation for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one?
The canonical SMILES for 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one is Cc1c(S(=O)(=O)N2CCC([N+]3(C4CCN(S(=O)(=O)c5cccc6ccccc56)CC4)C(=O)OCC4=CC(F)(F)C(F)(F)C=C43)CC2)sc2ccc(Cl)cc12.
What is the InChIKey of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one?
The InChIKey is GCOVOGGRGVHTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF4N3O6S3/c1-23-30-19-26(38)9-10-32(30)52-34(23)54(49,50)44-17-13-28(14-18-44)45(31-21-37(41,42)36(39,40)20-25(31)22-51-35(45)46)27-11-15-43(16-12-27)53(47,48)33-8-4-6-24-5-2-3-7-29(24)33/h2-10,19-21,27-28H,11-18,22H2,1H3/q+1.
What are the key properties of 1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one?
1-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperidin-4-yl]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one has a molecular weight of 825.35 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-6,6,7,7-tetrafluoro-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-1-ium-2-one is sourced from PubChem (CID 87879470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).