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

C24H26N2O7S2 — CID 28550284

IUPACmethyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)ccc2s1
InChIInChI=1S/C24H26N2O7S2/c1-31-19-8-7-18(13-20(19)32-2)35(29,30)26-10-4-5-15(14-26)23(27)25-17-6-9-21-16(11-17)12-22(34-21)24(28)33-3/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H,25,27)/t15-/m1/s1
InChIKeyLJBIPNLPNHKEKW-OAHLLOKOSA-N
MW518.61 g/mol
LogP3.74
Rot. Bonds7

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

methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28550284) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28550284
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Namemethyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)ccc2s1
InChIInChI=1S/C24H26N2O7S2/c1-31-19-8-7-18(13-20(19)32-2)35(29,30)26-10-4-5-15(14-26)23(27)25-17-6-9-21-16(11-17)12-22(34-21)24(28)33-3/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H,25,27)/t15-/m1/s1
InChIKeyLJBIPNLPNHKEKW-OAHLLOKOSA-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-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549755
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549828
(3S)-N-(3-chloro-4-methoxyphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126398535
N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133159643
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 4279924
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 94861582

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 28550284) is methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)c(OC)c4)C3)ccc2s1.
What is the InChIKey of methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is LJBIPNLPNHKEKW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-31-19-8-7-18(13-20(19)32-2)35(29,30)26-10-4-5-15(14-26)23(27)25-17-6-9-21-16(11-17)12-22(34-21)24(28)33-3/h6-9,11-13,15H,4-5,10,14H2,1-3H3,(H,25,27)/t15-/m1/s1.
What are the key properties of methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-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-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28550284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).