1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C18H16F3N3O3S2 — CID 4076822

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO=S(=O)(c1cccc2nsnc12)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)13-4-1-3-12(11-13)17(25)7-9-24(10-8-17)29(26,27)15-6-2-5-14-16(15)23-28-22-14/h1-6,11,25H,7-10H2
InChIKeyQXKOLQWNBIPUNB-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.38
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 4076822) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID4076822
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESO=S(=O)(c1cccc2nsnc12)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)13-4-1-3-12(11-13)17(25)7-9-24(10-8-17)29(26,27)15-6-2-5-14-16(15)23-28-22-14/h1-6,11,25H,7-10H2
InChIKeyQXKOLQWNBIPUNB-UHFFFAOYSA-N
XLogP3.38
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile
CID 5012397
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145484
1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 4225876
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 90447735
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 4076822) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is O=S(=O)(c1cccc2nsnc12)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is QXKOLQWNBIPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c19-18(20,21)13-4-1-3-12(11-13)17(25)7-9-24(10-8-17)29(26,27)15-6-2-5-14-16(15)23-28-22-14/h1-6,11,25H,7-10H2.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 443.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 4076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).