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

C31H25Cl3F4N6O4S4 — CID 162123188

IUPAC4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1cc(F)cc(C(F)(F)F)c1)c1cc2c(Cl)nccc2s1.O=S(=O)(Nc1ccc(Cl)cc1)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C17H17ClN4O2S2.C14H7ClF4N2O2S2.ClH/c18-12-1-3-13(4-2-12)21-26(23,24)16-11-14-15(25-16)5-6-20-17(14)22-9-7-19-8-10-22;15-13-10-6-12(24-11(10)1-2-20-13)25(22,23)21-9-4-7(14(17,18)19)3-8(16)5-9;/h1-6,11,19,21H,7-10H2;1-6,21H;1H
InChIKeyZHRIKBJPYPHQRF-UHFFFAOYSA-N
MW856.20 g/mol
LogP8.49
Rot. Bonds7

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

4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride (PubChem CID 162123188) has the molecular formula C31H25Cl3F4N6O4S4 and a molecular weight of 856.20 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride
PubChem CID162123188
Molecular FormulaC31H25Cl3F4N6O4S4
Molecular Weight856.20 g/mol
Exact Mass853.98
IUPAC Name4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1cc(F)cc(C(F)(F)F)c1)c1cc2c(Cl)nccc2s1.O=S(=O)(Nc1ccc(Cl)cc1)c1cc2c(N3CCNCC3)nccc2s1
InChIInChI=1S/C17H17ClN4O2S2.C14H7ClF4N2O2S2.ClH/c18-12-1-3-13(4-2-12)21-26(23,24)16-11-14-15(25-16)5-6-20-17(14)22-9-7-19-8-10-22;15-13-10-6-12(24-11(10)1-2-20-13)25(22,23)21-9-4-7(14(17,18)19)3-8(16)5-9;/h1-6,11,19,21H,7-10H2;1-6,21H;1H
InChIKeyZHRIKBJPYPHQRF-UHFFFAOYSA-N
XLogP8.49
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.20
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride (CID 162123188) is 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-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(Cl)nccc2s1.O=S(=O)(Nc1ccc(Cl)cc1)c1cc2c(N3CCNCC3)nccc2s1.
What is the InChIKey of 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
The InChIKey is ZHRIKBJPYPHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2.C14H7ClF4N2O2S2.ClH/c18-12-1-3-13(4-2-12)21-26(23,24)16-11-14-15(25-16)5-6-20-17(14)22-9-7-19-8-10-22;15-13-10-6-12(24-11(10)1-2-20-13)25(22,23)21-9-4-7(14(17,18)19)3-8(16)5-9;/h1-6,11,19,21H,7-10H2;1-6,21H;1H.
What are the key properties of 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride?
4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride has a molecular weight of 856.20 g/mol, XLogP of 8.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-fluoro-5-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-sulfonamide;N-(4-chlorophenyl)-4-piperazin-1-ylthieno[3,2-c]pyridine-2-sulfonamide;hydrochloride is sourced from PubChem (CID 162123188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).