5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C27H28FN3O6S2 — CID 155764291

IUPAC5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(OCc3ccccc3)cc3ccc(C4CCCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C27H28FN3O6S2/c28-26-23-13-19(21-7-4-12-30(15-21)38(33,34)22-10-11-22)8-9-20(23)14-24(37-17-18-5-2-1-3-6-18)27(26)31-16-25(32)29-39(31,35)36/h1-3,5-6,8-9,13-14,21-22H,4,7,10-12,15-17H2,(H,29,32)
InChIKeyAHSBDJJVOIIUBD-UHFFFAOYSA-N
MW573.67 g/mol
LogP3.41
Rot. Bonds7

About 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155764291) has the molecular formula C27H28FN3O6S2 and a molecular weight of 573.67 g/mol. Its IUPAC name is 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155764291
Molecular FormulaC27H28FN3O6S2
Molecular Weight573.67 g/mol
Exact Mass573.14
IUPAC Name5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(OCc3ccccc3)cc3ccc(C4CCCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1
InChIInChI=1S/C27H28FN3O6S2/c28-26-23-13-19(21-7-4-12-30(15-21)38(33,34)22-10-11-22)8-9-20(23)14-24(37-17-18-5-2-1-3-6-18)27(26)31-16-25(32)29-39(31,35)36/h1-3,5-6,8-9,13-14,21-22H,4,7,10-12,15-17H2,(H,29,32)
InChIKeyAHSBDJJVOIIUBD-UHFFFAOYSA-N
XLogP3.41
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764376
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
5-[1-fluoro-3-phenylmethoxy-7-(1,2,3,6-tetrahydropyridin-4-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764370
[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
CID 156506602
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 156508013
(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
CID 156506320
3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate
CID 156506642
5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764430
5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156507535
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155764291) is 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(OCc3ccccc3)cc3ccc(C4CCCN(S(=O)(=O)C5CC5)C4)cc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AHSBDJJVOIIUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O6S2/c28-26-23-13-19(21-7-4-12-30(15-21)38(33,34)22-10-11-22)8-9-20(23)14-24(37-17-18-5-2-1-3-6-18)27(26)31-16-25(32)29-39(31,35)36/h1-3,5-6,8-9,13-14,21-22H,4,7,10-12,15-17H2,(H,29,32).
What are the key properties of 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 573.67 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155764291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).