methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

C23H23FN2O6S2 — CID 28550818

IUPACmethyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)ccc2s1
InChIInChI=1S/C23H23FN2O6S2/c1-31-18-7-5-16(24)12-21(18)34(29,30)26-9-3-4-14(13-26)22(27)25-17-6-8-19-15(10-17)11-20(33-19)23(28)32-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyFGMWRIKTDRKQDQ-CQSZACIVSA-N
MW506.58 g/mol
LogP3.88
Rot. Bonds6

About methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28550818) has the molecular formula C23H23FN2O6S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28550818
Molecular FormulaC23H23FN2O6S2
Molecular Weight506.58 g/mol
Exact Mass506.10
IUPAC Namemethyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)ccc2s1
InChIInChI=1S/C23H23FN2O6S2/c1-31-18-7-5-16(24)12-21(18)34(29,30)26-9-3-4-14(13-26)22(27)25-17-6-8-19-15(10-17)11-20(33-19)23(28)32-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyFGMWRIKTDRKQDQ-CQSZACIVSA-N
XLogP3.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)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-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549755
methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820
methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549828
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861598
N-(2,5-difluorophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872989
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
N-(3-cyanophenyl)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133163619
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
(3R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 28550561

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 28550818) is methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)ccc2s1.
What is the InChIKey of methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is FGMWRIKTDRKQDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23FN2O6S2/c1-31-18-7-5-16(24)12-21(18)34(29,30)26-9-3-4-14(13-26)22(27)25-17-6-8-19-15(10-17)11-20(33-19)23(28)32-2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,25,27)/t14-/m1/s1.
What are the key properties of methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28550818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).