methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

C22H21BrN2O5S2 — CID 43872820

IUPACmethyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)ccc2s1
InChIInChI=1S/C22H21BrN2O5S2/c1-30-22(27)20-12-15-11-17(6-9-19(15)31-20)24-21(26)14-3-2-10-25(13-14)32(28,29)18-7-4-16(23)5-8-18/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,24,26)
InChIKeyDMZMLUODENEYJI-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.49
Rot. Bonds5

About methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 43872820) has the molecular formula C22H21BrN2O5S2 and a molecular weight of 537.46 g/mol. Its IUPAC name is methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID43872820
Molecular FormulaC22H21BrN2O5S2
Molecular Weight537.46 g/mol
Exact Mass536.01
IUPAC Namemethyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)ccc2s1
InChIInChI=1S/C22H21BrN2O5S2/c1-30-22(27)20-12-15-11-17(6-9-19(15)31-20)24-21(26)14-3-2-10-25(13-14)32(28,29)18-7-4-16(23)5-8-18/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,24,26)
InChIKeyDMZMLUODENEYJI-UHFFFAOYSA-N
XLogP4.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550284
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 41302466
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100572293
(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100800625
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 43872820) is methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)ccc2s1.
What is the InChIKey of methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is DMZMLUODENEYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5S2/c1-30-22(27)20-12-15-11-17(6-9-19(15)31-20)24-21(26)14-3-2-10-25(13-14)32(28,29)18-7-4-16(23)5-8-18/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,24,26).
What are the key properties of methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 537.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43872820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).