methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C18H20ClN3O5S2 — CID 2808735

IUPACmethyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN3O5S2/c1-27-18(24)15-6-11-28-17(15)20-16(23)12-21-7-9-22(10-8-21)29(25,26)14-4-2-13(19)3-5-14/h2-6,11H,7-10,12H2,1H3,(H,20,23)
InChIKeySXCQDTVDTJGKTQ-UHFFFAOYSA-N
MW457.96 g/mol
LogP2.13
Rot. Bonds6

About methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2808735) has the molecular formula C18H20ClN3O5S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2808735
Molecular FormulaC18H20ClN3O5S2
Molecular Weight457.96 g/mol
Exact Mass457.05
IUPAC Namemethyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN3O5S2/c1-27-18(24)15-6-11-28-17(15)20-16(23)12-21-7-9-22(10-8-21)29(25,26)14-4-2-13(19)3-5-14/h2-6,11H,7-10,12H2,1H3,(H,20,23)
InChIKeySXCQDTVDTJGKTQ-UHFFFAOYSA-N
XLogP2.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2808764
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
methyl 2-[[2-(azepan-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 6471025
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197096
methyl 2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194993
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
methyl 2-[[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195287
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 5215915
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8743992
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2685654
methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197163
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 2808735) is methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is SXCQDTVDTJGKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5S2/c1-27-18(24)15-6-11-28-17(15)20-16(23)12-21-7-9-22(10-8-21)29(25,26)14-4-2-13(19)3-5-14/h2-6,11H,7-10,12H2,1H3,(H,20,23).
What are the key properties of methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 457.96 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2808735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).