4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C44H40Cl2F3N9O6S4 — CID 158627251

IUPAC4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)CC2)nc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N4O3S2.C22H20ClN5O3S2/c23-17-3-1-15(2-4-17)21(31)28-14-18-5-6-20(34-18)35(32,33)30-11-9-29(10-12-30)19-13-16(7-8-27-19)22(24,25)26;23-18-4-2-17(3-5-18)22(29)26-15-19-6-8-21(32-19)33(30,31)28-11-9-27(10-12-28)20-7-1-16(13-24)14-25-20/h1-8,13H,9-12,14H2,(H,28,31);1-8,14H,9-12,15H2,(H,26,29)
InChIKeyHYTDYQIZDYIQGN-UHFFFAOYSA-N
MW1047.03 g/mol
LogP7.37
Rot. Bonds12

About 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 158627251) has the molecular formula C44H40Cl2F3N9O6S4 and a molecular weight of 1047.03 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID158627251
Molecular FormulaC44H40Cl2F3N9O6S4
Molecular Weight1047.03 g/mol
Exact Mass1045.13
IUPAC Name4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESN#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)CC2)nc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF3N4O3S2.C22H20ClN5O3S2/c23-17-3-1-15(2-4-17)21(31)28-14-18-5-6-20(34-18)35(32,33)30-11-9-29(10-12-30)19-13-16(7-8-27-19)22(24,25)26;23-18-4-2-17(3-5-18)22(29)26-15-19-6-8-21(32-19)33(30,31)28-11-9-27(10-12-28)20-7-1-16(13-24)14-25-20/h1-8,13H,9-12,14H2,(H,28,31);1-8,14H,9-12,15H2,(H,26,29)
InChIKeyHYTDYQIZDYIQGN-UHFFFAOYSA-N
XLogP7.37
TPSA189.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.03
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 158627251) is 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(CNC(=O)c4ccc(Cl)cc4)s3)CC2)nc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is HYTDYQIZDYIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S2.C22H20ClN5O3S2/c23-17-3-1-15(2-4-17)21(31)28-14-18-5-6-20(34-18)35(32,33)30-11-9-29(10-12-30)19-13-16(7-8-27-19)22(24,25)26;23-18-4-2-17(3-5-18)22(29)26-15-19-6-8-21(32-19)33(30,31)28-11-9-27(10-12-28)20-7-1-16(13-24)14-25-20/h1-8,13H,9-12,14H2,(H,28,31);1-8,14H,9-12,15H2,(H,26,29).
What are the key properties of 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1047.03 g/mol, XLogP of 7.37, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 158627251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).