1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine

C32H34N2O6S2 — CID 67228127

IUPAC1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OCC(c2cnc3c(c2)cc(/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)cc2)n3S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C32H34N2O6S2/c1-32(2)39-21-30(40-32)25-18-24-19-29(34(31(24)33-20-25)42(37,38)27-11-5-4-6-12-27)28(17-22-9-7-8-10-22)23-13-15-26(16-14-23)41(3,35)36/h4-6,11-20,22,30H,7-10,21H2,1-3H3/b28-17+
InChIKeyYJSCSEKBVVEKPP-OGLMXYFKSA-N
MW606.77 g/mol
LogP6.12
Rot. Bonds7

About 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 67228127) has the molecular formula C32H34N2O6S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID67228127
Molecular FormulaC32H34N2O6S2
Molecular Weight606.77 g/mol
Exact Mass606.19
IUPAC Name1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine
SMILESCC1(C)OCC(c2cnc3c(c2)cc(/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)cc2)n3S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C32H34N2O6S2/c1-32(2)39-21-30(40-32)25-18-24-19-29(34(31(24)33-20-25)42(37,38)27-11-5-4-6-12-27)28(17-22-9-7-8-10-22)23-13-15-26(16-14-23)41(3,35)36/h4-6,11-20,22,30H,7-10,21H2,1-3H3/b28-17+
InChIKeyYJSCSEKBVVEKPP-OGLMXYFKSA-N
XLogP6.12
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]pyrrolo[2,3-b]pyridin-5-ol
CID 67228595
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(3-methoxyprop-1-ynyl)pyrrolo[2,3-b]pyridine
CID 67229359
1-[1-(benzenesulfonyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-cyclopentylpropan-2-ol
CID 67228478
1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-6-methoxypyrrolo[2,3-b]pyridine
CID 67229612
[1-[1-(benzenesulfonyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] sulfite
CID 89074268
1-[1-(benzenesulfonyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethanol
CID 67229243
[(Z)-1-[1-(benzenesulfonyl)-5-ethylsulfinylpyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 87316440
[1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654505
2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 67228625
[1-[1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl] 4-methylbenzenesulfonate
CID 86654515
2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(trifluoromethyl)-1H-imidazole
CID 71748367

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine (CID 67228127) is 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine is CC1(C)OCC(c2cnc3c(c2)cc(/C(=C/C2CCCC2)c2ccc(S(C)(=O)=O)cc2)n3S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is YJSCSEKBVVEKPP-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H34N2O6S2/c1-32(2)39-21-30(40-32)25-18-24-19-29(34(31(24)33-20-25)42(37,38)27-11-5-4-6-12-27)28(17-22-9-7-8-10-22)23-13-15-26(16-14-23)41(3,35)36/h4-6,11-20,22,30H,7-10,21H2,1-3H3/b28-17+.
What are the key properties of 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 606.77 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(E)-2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).