methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

C24H26N2O7S2 — CID 28549755

IUPACmethyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)ccc2s1
InChIInChI=1S/C24H26N2O7S2/c1-31-18-5-6-19(32-2)22(14-18)35(29,30)26-10-8-15(9-11-26)23(27)25-17-4-7-20-16(12-17)13-21(34-20)24(28)33-3/h4-7,12-15H,8-11H2,1-3H3,(H,25,27)
InChIKeyYBZFDVQLXAZKDW-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.74
Rot. Bonds7

About methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28549755) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28549755
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Namemethyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)ccc2s1
InChIInChI=1S/C24H26N2O7S2/c1-31-18-5-6-19(32-2)22(14-18)35(29,30)26-10-8-15(9-11-26)23(27)25-17-4-7-20-16(12-17)13-21(34-20)24(28)33-3/h4-7,12-15H,8-11H2,1-3H3,(H,25,27)
InChIKeyYBZFDVQLXAZKDW-UHFFFAOYSA-N
XLogP3.74
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549828
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
1-(2,5-dimethoxyphenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 2982195
methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550284
1-(2,5-dimethoxyphenyl)sulfonyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 2206544
1-(2,5-dimethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 99967724
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
N-(3-chloro-4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075521
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126382202
N-(2,5-dichlorophenyl)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 126326321
methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 28549755) is methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)ccc2s1.
What is the InChIKey of methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is YBZFDVQLXAZKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-31-18-5-6-19(32-2)22(14-18)35(29,30)26-10-8-15(9-11-26)23(27)25-17-4-7-20-16(12-17)13-21(34-20)24(28)33-3/h4-7,12-15H,8-11H2,1-3H3,(H,25,27).
What are the key properties of methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28549755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).