5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide

C37H31ClF7N5O4S2 — CID 118540759

IUPAC5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide
SMILESO=C(N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccn2)CC1)C(F)(F)F
InChIInChI=1S/C37H31ClF7N5O4S2/c38-29-17-33(56(52,53)49-34-20-55-21-48-34)30(39)18-32(29)54-31-5-4-24(23-2-1-3-26(14-23)36(40,41)42)16-28(31)25-7-11-47-27(15-25)19-46-10-6-22-8-12-50(13-9-22)35(51)37(43,44)45/h1-5,7,11,14-18,20-22,46,49H,6,8-10,12-13,19H2
InChIKeyKSQWWFWMHCMLRW-UHFFFAOYSA-N
MW842.26 g/mol
LogP9.56
Rot. Bonds12

About 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide

5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide (PubChem CID 118540759) has the molecular formula C37H31ClF7N5O4S2 and a molecular weight of 842.26 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide
PubChem CID118540759
Molecular FormulaC37H31ClF7N5O4S2
Molecular Weight842.26 g/mol
Exact Mass841.14
IUPAC Name5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide
SMILESO=C(N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccn2)CC1)C(F)(F)F
InChIInChI=1S/C37H31ClF7N5O4S2/c38-29-17-33(56(52,53)49-34-20-55-21-48-34)30(39)18-32(29)54-31-5-4-24(23-2-1-3-26(14-23)36(40,41)42)16-28(31)25-7-11-47-27(15-25)19-46-10-6-22-8-12-50(13-9-22)35(51)37(43,44)45/h1-5,7,11,14-18,20-22,46,49H,6,8-10,12-13,19H2
InChIKeyKSQWWFWMHCMLRW-UHFFFAOYSA-N
XLogP9.56
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.26
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide (CID 118540759) is 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide is O=C(N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccn2)CC1)C(F)(F)F.
What is the InChIKey of 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide?
The InChIKey is KSQWWFWMHCMLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF7N5O4S2/c38-29-17-33(56(52,53)49-34-20-55-21-48-34)30(39)18-32(29)54-31-5-4-24(23-2-1-3-26(14-23)36(40,41)42)16-28(31)25-7-11-47-27(15-25)19-46-10-6-22-8-12-50(13-9-22)35(51)37(43,44)45/h1-5,7,11,14-18,20-22,46,49H,6,8-10,12-13,19H2.
What are the key properties of 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide?
5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide has a molecular weight of 842.26 g/mol, XLogP of 9.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)-4-[2-[2-[[2-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]ethylamino]methyl]-4-pyridinyl]-4-[3-(trifluoromethyl)phenyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 118540759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).