4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C46H54Cl2N6O7S4 — CID 87928028

IUPAC4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCN(CC3CCCCC3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O4S2.C23H30ClN3O3S2/c1-31-21-5-3-2-4-20(21)26-12-14-27(15-13-26)33(29,30)22-11-10-19(32-22)16-25-23(28)17-6-8-18(24)9-7-17;24-20-8-6-19(7-9-20)23(28)25-16-21-10-11-22(31-21)32(29,30)27-14-12-26(13-15-27)17-18-4-2-1-3-5-18/h2-11H,12-16H2,1H3,(H,25,28);6-11,18H,1-5,12-17H2,(H,25,28)
InChIKeyDHJWZPMNFKIJBX-UHFFFAOYSA-N
MW1002.15 g/mol
LogP8.07
Rot. Bonds14

About 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 87928028) has the molecular formula C46H54Cl2N6O7S4 and a molecular weight of 1002.15 g/mol. Its IUPAC name is 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID87928028
Molecular FormulaC46H54Cl2N6O7S4
Molecular Weight1002.15 g/mol
Exact Mass1000.23
IUPAC Name4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCN(CC3CCCCC3)CC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O4S2.C23H30ClN3O3S2/c1-31-21-5-3-2-4-20(21)26-12-14-27(15-13-26)33(29,30)22-11-10-19(32-22)16-25-23(28)17-6-8-18(24)9-7-17;24-20-8-6-19(7-9-20)23(28)25-16-21-10-11-22(31-21)32(29,30)27-14-12-26(13-15-27)17-18-4-2-1-3-5-18/h2-11H,12-16H2,1H3,(H,25,28);6-11,18H,1-5,12-17H2,(H,25,28)
InChIKeyDHJWZPMNFKIJBX-UHFFFAOYSA-N
XLogP8.07
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.15
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)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-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 87928028) is 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is COc1ccccc1N1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc(Cl)cc3)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCN(CC3CCCCC3)CC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is DHJWZPMNFKIJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S2.C23H30ClN3O3S2/c1-31-21-5-3-2-4-20(21)26-12-14-27(15-13-26)33(29,30)22-11-10-19(32-22)16-25-23(28)17-6-8-18(24)9-7-17;24-20-8-6-19(7-9-20)23(28)25-16-21-10-11-22(31-21)32(29,30)27-14-12-26(13-15-27)17-18-4-2-1-3-5-18/h2-11H,12-16H2,1H3,(H,25,28);6-11,18H,1-5,12-17H2,(H,25,28).
What are the key properties of 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 1002.15 g/mol, XLogP of 8.07, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[4-(cyclohexylmethyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 87928028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).