3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H18Cl3F3N4O5S2 — CID 87747839

IUPAC3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNC2=NCCS2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl3N4O3S2.C2HF3O2/c22-14-9-19(28-33(29,30)16-5-6-17(23)18(24)10-16)20(26-12-14)31-15-3-1-13(2-4-15)11-27-21-25-7-8-32-21;3-2(4,5)1(6)7/h1-6,9-10,12,28H,7-8,11H2,(H,25,27);(H,6,7)
InChIKeyXISRUERDEUSMPO-UHFFFAOYSA-N
MW657.91 g/mol
LogP6.46
Rot. Bonds7

About 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 87747839) has the molecular formula C23H18Cl3F3N4O5S2 and a molecular weight of 657.91 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID87747839
Molecular FormulaC23H18Cl3F3N4O5S2
Molecular Weight657.91 g/mol
Exact Mass655.97
IUPAC Name3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNC2=NCCS2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl3N4O3S2.C2HF3O2/c22-14-9-19(28-33(29,30)16-5-6-17(23)18(24)10-16)20(26-12-14)31-15-3-1-13(2-4-15)11-27-21-25-7-8-32-21;3-2(4,5)1(6)7/h1-6,9-10,12,28H,7-8,11H2,(H,25,27);(H,6,7)
InChIKeyXISRUERDEUSMPO-UHFFFAOYSA-N
XLogP6.46
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.91
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849845
3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849818
3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849957
3,4-dichloro-N-[5-chloro-2-[3-(methoxymethyl)phenoxy]-3-pyridinyl]benzenesulfonamide
CID 71190450
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
CID 59849824
methyl 2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-6-fluorobenzoate
CID 59849998
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 59850007
3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide
CID 59849958
3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849925
4-[(5,6-dihydro-4H-1,3-thiazin-2-ylamino)methyl]benzenesulfonamide
CID 29068145
4-[[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfonylmethyl]benzoic acid
CID 71738628

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 87747839) is 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNC2=NCCS2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XISRUERDEUSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O3S2.C2HF3O2/c22-14-9-19(28-33(29,30)16-5-6-17(23)18(24)10-16)20(26-12-14)31-15-3-1-13(2-4-15)11-27-21-25-7-8-32-21;3-2(4,5)1(6)7/h1-6,9-10,12,28H,7-8,11H2,(H,25,27);(H,6,7).
What are the key properties of 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 657.91 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87747839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).