methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate

C24H25N3O5S2 — CID 55413124

IUPACmethyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H25N3O5S2/c1-32-24(29)22-21(10-15-33-22)25-23(28)19-8-5-9-20(16-19)34(30,31)27-13-11-26(12-14-27)17-18-6-3-2-4-7-18/h2-10,15-16H,11-14,17H2,1H3,(H,25,28)
InChIKeyVZMFWFGKPBMXRA-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.29
Rot. Bonds7

About methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate

methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (PubChem CID 55413124) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
PubChem CID55413124
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Namemethyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H25N3O5S2/c1-32-24(29)22-21(10-15-33-22)25-23(28)19-8-5-9-20(16-19)34(30,31)27-13-11-26(12-14-27)17-18-6-3-2-4-7-18/h2-10,15-16H,11-14,17H2,1H3,(H,25,28)
InChIKeyVZMFWFGKPBMXRA-UHFFFAOYSA-N
XLogP3.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413152
methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
CID 26705000
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 42991798
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 26915695
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenoxyphenyl)benzamide
CID 38099477
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (CID 55413124) is methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The InChIKey is VZMFWFGKPBMXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-32-24(29)22-21(10-15-33-22)25-23(28)19-8-5-9-20(16-19)34(30,31)27-13-11-26(12-14-27)17-18-6-3-2-4-7-18/h2-10,15-16H,11-14,17H2,1H3,(H,25,28).
What are the key properties of methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55413124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).