N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride

C18H17ClF4N4O2S2 — CID 10391151

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1cc(F)cc(C(F)(F)F)c1)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C18H16F4N4O2S2.ClH/c19-12-7-11(18(20,21)22)8-13(9-12)25-30(27,28)16-10-14-15(29-16)1-2-24-17(14)26-5-3-23-4-6-26;/h1-2,7-10,23,25H,3-6H2;1H
InChIKeyPFQBGDVZVNAXQY-UHFFFAOYSA-N
MW496.94 g/mol
LogP4.09
Rot. Bonds4

About N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride

N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride (PubChem CID 10391151) has the molecular formula C18H17ClF4N4O2S2 and a molecular weight of 496.94 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride
PubChem CID10391151
Molecular FormulaC18H17ClF4N4O2S2
Molecular Weight496.94 g/mol
Exact Mass496.04
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1cc(F)cc(C(F)(F)F)c1)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C18H16F4N4O2S2.ClH/c19-12-7-11(18(20,21)22)8-13(9-12)25-30(27,28)16-10-14-15(29-16)1-2-24-17(14)26-5-3-23-4-6-26;/h1-2,7-10,23,25H,3-6H2;1H
InChIKeyPFQBGDVZVNAXQY-UHFFFAOYSA-N
XLogP4.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride (CID 10391151) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride is Cl.O=S(=O)(Nc1cc(F)cc(C(F)(F)F)c1)c1cc2c(N3CCNCC3)nccc2s1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
The InChIKey is PFQBGDVZVNAXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2S2.ClH/c19-12-7-11(18(20,21)22)8-13(9-12)25-30(27,28)16-10-14-15(29-16)1-2-24-17(14)26-5-3-23-4-6-26;/h1-2,7-10,23,25H,3-6H2;1H.
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride has a molecular weight of 496.94 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride is sourced from PubChem (CID 10391151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).