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

C19H23N3O5S2 — CID 2808764

IUPACmethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H23N3O5S2/c1-14-3-5-15(6-4-14)29(25,26)22-10-8-21(9-11-22)13-17(23)20-18-16(7-12-28-18)19(24)27-2/h3-7,12H,8-11,13H2,1-2H3,(H,20,23)
InChIKeyFXEWXINUWRVOHH-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.79
Rot. Bonds6

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

methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2808764) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2808764
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Namemethyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H23N3O5S2/c1-14-3-5-15(6-4-14)29(25,26)22-10-8-21(9-11-22)13-17(23)20-18-16(7-12-28-18)19(24)27-2/h3-7,12H,8-11,13H2,1-2H3,(H,20,23)
InChIKeyFXEWXINUWRVOHH-UHFFFAOYSA-N
XLogP1.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2808735
methyl 2-[[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22194993
methyl 2-[[2-(azepan-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 6471025
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458
methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197163
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22197096
N-[4-(4-methylphenoxy)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71903027
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
CID 55911424
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 2808764) is methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is FXEWXINUWRVOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-14-3-5-15(6-4-14)29(25,26)22-10-8-21(9-11-22)13-17(23)20-18-16(7-12-28-18)19(24)27-2/h3-7,12H,8-11,13H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 1.79, 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-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2808764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).