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

C18H21N3O5S2 — CID 55413152

IUPACmethyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C18H21N3O5S2/c1-20-7-9-21(10-8-20)28(24,25)14-5-3-4-13(12-14)17(22)19-15-6-11-27-16(15)18(23)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)
InChIKeyPLMNFRNBARCFHQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.72
Rot. Bonds5

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

methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (PubChem CID 55413152) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
PubChem CID55413152
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Namemethyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C18H21N3O5S2/c1-20-7-9-21(10-8-20)28(24,25)14-5-3-4-13(12-14)17(22)19-15-6-11-27-16(15)18(23)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)
InChIKeyPLMNFRNBARCFHQ-UHFFFAOYSA-N
XLogP1.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
CID 26705000
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413124
methyl 4-methyl-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-1,3-thiazole-5-carboxylate
CID 55383301
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31507527
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]benzoate
CID 17175247
ethyl 3-methyl-4-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99969143
N-(2-ethylsulfonylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55612909
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
methyl 2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697762
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate (CID 55413152) is methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
The InChIKey is PLMNFRNBARCFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-20-7-9-21(10-8-20)28(24,25)14-5-3-4-13(12-14)17(22)19-15-6-11-27-16(15)18(23)26-2/h3-6,11-12H,7-10H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55413152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).