3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline

C26H27N3O2S — CID 67229150

IUPAC3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
SMILESCC(C)/C=C(/c1cccc(N(C)C)c1)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-19(2)16-24(20-10-8-12-22(17-20)28(3)4)25-18-21-11-9-15-27-26(21)29(25)32(30,31)23-13-6-5-7-14-23/h5-19H,1-4H3/b24-16-
InChIKeyJGDHGWSQZWHLMH-JLPGSUDCSA-N
MW445.59 g/mol
LogP5.43
Rot. Bonds6

About 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline

3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline (PubChem CID 67229150) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
PubChem CID67229150
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
SMILESCC(C)/C=C(/c1cccc(N(C)C)c1)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-19(2)16-24(20-10-8-12-22(17-20)28(3)4)25-18-21-11-9-15-27-26(21)29(25)32(30,31)23-13-6-5-7-14-23/h5-19H,1-4H3/b24-16-
InChIKeyJGDHGWSQZWHLMH-JLPGSUDCSA-N
XLogP5.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanol
CID 2767904
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-2-carbonyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide
CID 71059777
methyl 1-(benzenesulfonyl)-2-[3-methyl-1-(4-methylphenyl)sulfonyloxybut-1-enyl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 86654496
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
4-[[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-N,N-diethyl-2-methoxypyridine-3-carboxamide
CID 71059564
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
1-(benzenesulfonyl)-5-iodopyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 71299156
(3R)-3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-1-azabicyclo[2.2.2]octan-3-ol
CID 124566474
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-(5-bromo-2-pyridinyl)-2-cyclopentylethanol
CID 123439948
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
The IUPAC name of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline (CID 67229150) is 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline is CC(C)/C=C(/c1cccc(N(C)C)c1)c1cc2cccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
The InChIKey is JGDHGWSQZWHLMH-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-19(2)16-24(20-10-8-12-22(17-20)28(3)4)25-18-21-11-9-15-27-26(21)29(25)32(30,31)23-13-6-5-7-14-23/h5-19H,1-4H3/b24-16-.
What are the key properties of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline has a molecular weight of 445.59 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline is sourced from PubChem (CID 67229150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).