1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C19H17F3N4O3S2 — CID 2328757

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)13-3-1-4-14(11-13)23-18(27)12-7-9-26(10-8-12)31(28,29)16-6-2-5-15-17(16)25-30-24-15/h1-6,11-12H,7-10H2,(H,23,27)
InChIKeyLTPINRNTFDJTRP-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.75
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 2328757) has the molecular formula C19H17F3N4O3S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
PubChem CID2328757
Molecular FormulaC19H17F3N4O3S2
Molecular Weight470.50 g/mol
Exact Mass470.07
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)13-3-1-4-14(11-13)23-18(27)12-7-9-26(10-8-12)31(28,29)16-6-2-5-15-17(16)25-30-24-15/h1-6,11-12H,7-10H2,(H,23,27)
InChIKeyLTPINRNTFDJTRP-UHFFFAOYSA-N
XLogP3.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 2328757) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
The InChIKey is LTPINRNTFDJTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S2/c20-19(21,22)13-3-1-4-14(11-13)23-18(27)12-7-9-26(10-8-12)31(28,29)16-6-2-5-15-17(16)25-30-24-15/h1-6,11-12H,7-10H2,(H,23,27).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 3.75, 4 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)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 2328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).