methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C27H26N2O6S2 — CID 67228808

IUPACmethyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)cc(/C(=C/C(C)C)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26N2O6S2/c1-18(2)14-24(19-10-12-22(13-11-19)36(4,31)32)25-16-20-15-21(27(30)35-3)17-28-26(20)29(25)37(33,34)23-8-6-5-7-9-23/h5-18H,1-4H3/b24-14+
InChIKeyJWOPYRCTHNJQFD-ZVHZXABRSA-N
MW538.65 g/mol
LogP4.55
Rot. Bonds7

About methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67228808) has the molecular formula C27H26N2O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67228808
Molecular FormulaC27H26N2O6S2
Molecular Weight538.65 g/mol
Exact Mass538.12
IUPAC Namemethyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)cc(/C(=C/C(C)C)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26N2O6S2/c1-18(2)14-24(19-10-12-22(13-11-19)36(4,31)32)25-16-20-15-21(27(30)35-3)17-28-26(20)29(25)37(33,34)23-8-6-5-7-9-23/h5-18H,1-4H3/b24-14+
InChIKeyJWOPYRCTHNJQFD-ZVHZXABRSA-N
XLogP4.55
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(Methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid
CID 1482206
Methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 1482203
Methyl 4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 67953986
Methyl 9-(thiophen-2-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026316
Methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
CID 127026616
Methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate
CID 127026898
Methyl 4-((4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl)sulfonyl)benzoate
CID 71802157
Methyl 2-[(4-{1-propyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,2,3,6-tetrahydropyridin-1-YL)sulfonyl]benzoate
CID 71840188
Dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate
CID 15466612
Methyl 1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
1-benzenesulfonyl-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid methyl ester
CID 15866753
methyl 9-(benzenesulfonyl)-9H-pyrido[2,3-b]indole-5-carboxylate
CID 23243189

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67228808) is methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)cc(/C(=C/C(C)C)c1ccc(S(C)(=O)=O)cc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is JWOPYRCTHNJQFD-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H26N2O6S2/c1-18(2)14-24(19-10-12-22(13-11-19)36(4,31)32)25-16-20-15-21(27(30)35-3)17-28-26(20)29(25)37(33,34)23-8-6-5-7-9-23/h5-18H,1-4H3/b24-14+.
What are the key properties of methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67228808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).