2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride

C39H47Cl2FN8O5S4 — CID 173212844

IUPAC2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride
SMILESCCCC(CNc1nc(-c2ccccn2)cs1)NS(=O)(=O)c1ccc(OC)cc1.CCCC(CNc1nc(-c2ccccn2)cs1)NS(=O)(=O)c1ccccc1F.Cl.Cl
InChIInChI=1S/C20H24N4O3S2.C19H21FN4O2S2.2ClH/c1-3-6-15(24-29(25,26)17-10-8-16(27-2)9-11-17)13-22-20-23-19(14-28-20)18-7-4-5-12-21-18;1-2-7-14(24-28(25,26)18-10-4-3-8-15(18)20)12-22-19-23-17(13-27-19)16-9-5-6-11-21-16;;/h4-5,7-12,14-15,24H,3,6,13H2,1-2H3,(H,22,23);3-6,8-11,13-14,24H,2,7,12H2,1H3,(H,22,23);2*1H
InChIKeyUODFARLSVNOHOX-UHFFFAOYSA-N
MW926.03 g/mol
LogP8.52
Rot. Bonds19

About 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride

2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride (PubChem CID 173212844) has the molecular formula C39H47Cl2FN8O5S4 and a molecular weight of 926.03 g/mol. Its IUPAC name is 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride
PubChem CID173212844
Molecular FormulaC39H47Cl2FN8O5S4
Molecular Weight926.03 g/mol
Exact Mass924.19
IUPAC Name2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride
SMILESCCCC(CNc1nc(-c2ccccn2)cs1)NS(=O)(=O)c1ccc(OC)cc1.CCCC(CNc1nc(-c2ccccn2)cs1)NS(=O)(=O)c1ccccc1F.Cl.Cl
InChIInChI=1S/C20H24N4O3S2.C19H21FN4O2S2.2ClH/c1-3-6-15(24-29(25,26)17-10-8-16(27-2)9-11-17)13-22-20-23-19(14-28-20)18-7-4-5-12-21-18;1-2-7-14(24-28(25,26)18-10-4-3-8-15(18)20)12-22-19-23-17(13-27-19)16-9-5-6-11-21-16;;/h4-5,7-12,14-15,24H,3,6,13H2,1-2H3,(H,22,23);3-6,8-11,13-14,24H,2,7,12H2,1H3,(H,22,23);2*1H
InChIKeyUODFARLSVNOHOX-UHFFFAOYSA-N
XLogP8.52
TPSA177.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.03
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride (CID 173212844) is 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride is CCCC(CNc1nc(-c2ccccn2)cs1)NS(=O)(=O)c1ccc(OC)cc1.CCCC(CNc1nc(-c2ccccn2)cs1)NS(=O)(=O)c1ccccc1F.Cl.Cl.
What is the InChIKey of 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride?
The InChIKey is UODFARLSVNOHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2.C19H21FN4O2S2.2ClH/c1-3-6-15(24-29(25,26)17-10-8-16(27-2)9-11-17)13-22-20-23-19(14-28-20)18-7-4-5-12-21-18;1-2-7-14(24-28(25,26)18-10-4-3-8-15(18)20)12-22-19-23-17(13-27-19)16-9-5-6-11-21-16;;/h4-5,7-12,14-15,24H,3,6,13H2,1-2H3,(H,22,23);3-6,8-11,13-14,24H,2,7,12H2,1H3,(H,22,23);2*1H.
What are the key properties of 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride?
2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride has a molecular weight of 926.03 g/mol, XLogP of 8.52, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;4-methoxy-N-[1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentan-2-yl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 173212844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).