4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C44H47Cl2N7O6S5 — CID 159855552

IUPAC4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCN(CCc3cccs3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3S2.C22H24ClN3O3S3/c23-19-3-1-18(2-4-19)22(28)25-15-20-5-6-21(31-20)32(29,30)27-13-11-26(12-14-27)16-17-7-9-24-10-8-17;23-18-5-3-17(4-6-18)22(27)24-16-20-7-8-21(31-20)32(28,29)26-13-11-25(12-14-26)10-9-19-2-1-15-30-19/h1-10H,11-16H2,(H,25,28);1-8,15H,9-14,16H2,(H,24,27)
InChIKeyNQMFGELNPURGJM-UHFFFAOYSA-N
MW1001.14 g/mol
LogP7.18
Rot. Bonds15

About 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 159855552) has the molecular formula C44H47Cl2N7O6S5 and a molecular weight of 1001.14 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID159855552
Molecular FormulaC44H47Cl2N7O6S5
Molecular Weight1001.14 g/mol
Exact Mass999.16
IUPAC Name4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCN(CCc3cccs3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O3S2.C22H24ClN3O3S3/c23-19-3-1-18(2-4-19)22(28)25-15-20-5-6-21(31-20)32(29,30)27-13-11-26(12-14-27)16-17-7-9-24-10-8-17;23-18-5-3-17(4-6-18)22(27)24-16-20-7-8-21(31-20)32(28,29)26-13-11-25(12-14-26)10-9-19-2-1-15-30-19/h1-10H,11-16H2,(H,25,28);1-8,15H,9-14,16H2,(H,24,27)
InChIKeyNQMFGELNPURGJM-UHFFFAOYSA-N
XLogP7.18
TPSA152.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.14
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 159855552) is 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCN(CCc3cccs3)CC2)s1)c1ccc(Cl)cc1.O=C(NCc1ccc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is NQMFGELNPURGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2.C22H24ClN3O3S3/c23-19-3-1-18(2-4-19)22(28)25-15-20-5-6-21(31-20)32(29,30)27-13-11-26(12-14-27)16-17-7-9-24-10-8-17;23-18-5-3-17(4-6-18)22(27)24-16-20-7-8-21(31-20)32(28,29)26-13-11-25(12-14-26)10-9-19-2-1-15-30-19/h1-10H,11-16H2,(H,25,28);1-8,15H,9-14,16H2,(H,24,27).
What are the key properties of 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1001.14 g/mol, XLogP of 7.18, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 159855552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).