[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone

C24H27FN4O4S2 — CID 91909318

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCC(CCOc2ccccc2F)C1
InChIInChI=1S/C24H27FN4O4S2/c25-19-4-1-2-6-21(19)33-15-11-17-8-12-28(16-17)24(30)18-9-13-29(14-10-18)35(31,32)22-7-3-5-20-23(22)27-34-26-20/h1-7,17-18H,8-16H2
InChIKeyCYKNLHVNJFVBRP-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.55
Rot. Bonds7

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone (PubChem CID 91909318) has the molecular formula C24H27FN4O4S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone
PubChem CID91909318
Molecular FormulaC24H27FN4O4S2
Molecular Weight518.64 g/mol
Exact Mass518.15
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCC(CCOc2ccccc2F)C1
InChIInChI=1S/C24H27FN4O4S2/c25-19-4-1-2-6-21(19)33-15-11-17-8-12-28(16-17)24(30)18-9-13-29(14-10-18)35(31,32)22-7-3-5-20-23(22)27-34-26-20/h1-7,17-18H,8-16H2
InChIKeyCYKNLHVNJFVBRP-UHFFFAOYSA-N
XLogP3.55
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
6-[4-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 91909315
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
cyclohexyl-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]methanone
CID 53037979
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20853465
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 20853462
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 42569353
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 71710495
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
1-[4-[2-(2-fluorophenoxy)ethyl]piperidin-1-yl]ethanone
CID 53150747

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone (CID 91909318) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCC(CCOc2ccccc2F)C1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
The InChIKey is CYKNLHVNJFVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S2/c25-19-4-1-2-6-21(19)33-15-11-17-8-12-28(16-17)24(30)18-9-13-29(14-10-18)35(31,32)22-7-3-5-20-23(22)27-34-26-20/h1-7,17-18H,8-16H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 518.64 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[3-[2-(2-fluorophenoxy)ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91909318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).