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

C21H19ClF3N5O3S2 — CID 139946128

IUPAC4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N5O3S2/c22-15-3-1-14(2-4-15)20(31)28-11-16-5-6-19(34-16)35(32,33)30-9-7-29(8-10-30)18-13-26-17(12-27-18)21(23,24)25/h1-6,12-13H,7-11H2,(H,28,31)
InChIKeyNEABILXEUSNEQW-UHFFFAOYSA-N
MW546.00 g/mol
LogP3.65
Rot. Bonds6

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

4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 139946128) has the molecular formula C21H19ClF3N5O3S2 and a molecular weight of 546.00 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID139946128
Molecular FormulaC21H19ClF3N5O3S2
Molecular Weight546.00 g/mol
Exact Mass545.06
IUPAC Name4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N5O3S2/c22-15-3-1-14(2-4-15)20(31)28-11-16-5-6-19(34-16)35(32,33)30-9-7-29(8-10-30)18-13-26-17(12-27-18)21(23,24)25/h1-6,12-13H,7-11H2,(H,28,31)
InChIKeyNEABILXEUSNEQW-UHFFFAOYSA-N
XLogP3.65
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 87631975
N-[[5-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
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4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443958
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
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4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170
4-chloro-N-[[5-[4-(2-pyridin-2-ylethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10229722

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 139946128) is 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(F)(F)F)cn3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is NEABILXEUSNEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S2/c22-15-3-1-14(2-4-15)20(31)28-11-16-5-6-19(34-16)35(32,33)30-9-7-29(8-10-30)18-13-26-17(12-27-18)21(23,24)25/h1-6,12-13H,7-11H2,(H,28,31).
What are the key properties of 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 546.00 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 139946128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).