1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol

C49H48N6O9S4 — CID 90824175

IUPAC1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C25H25N3O4S2.C24H23N3O5S2/c1-2-20-18-24-23(19-10-12-22(13-11-19)33(29,30)27-16-6-7-17-27)14-15-26-25(24)28(20)34(31,32)21-8-4-3-5-9-21;28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20/h3-5,8-15,18H,2,6-7,16-17H2,1H3;1-3,6-13,16,28H,4-5,14-15,17H2
InChIKeyXMBZTBZTCGKZCF-UHFFFAOYSA-N
MW993.22 g/mol
LogP7.50
Rot. Bonds12

About 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol

1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol (PubChem CID 90824175) has the molecular formula C49H48N6O9S4 and a molecular weight of 993.22 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
PubChem CID90824175
Molecular FormulaC49H48N6O9S4
Molecular Weight993.22 g/mol
Exact Mass992.24
IUPAC Name1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
SMILESCCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C25H25N3O4S2.C24H23N3O5S2/c1-2-20-18-24-23(19-10-12-22(13-11-19)33(29,30)27-16-6-7-17-27)14-15-26-25(24)28(20)34(31,32)21-8-4-3-5-9-21;28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20/h3-5,8-15,18H,2,6-7,16-17H2,1H3;1-3,6-13,16,28H,4-5,14-15,17H2
InChIKeyXMBZTBZTCGKZCF-UHFFFAOYSA-N
XLogP7.50
TPSA198.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.22
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol with MolForge

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Related Compounds

1-[1-(Benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfonylphenyl)ethanol
CID 123510574
1-[1-(Benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentyl-2-(4-methylsulfinylphenyl)ethanol
CID 123796541
1-[[4-[3-(2-Fluoro-4-pyridinyl)-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223616
1-[[4-[2-(Ethoxymethyl)-3-(3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223624
1-[[4-[3-[2-(Difluoromethyl)-4-pyridinyl]-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223643
1-[[4-[3-(3-Fluorophenyl)-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223644
1-[[4-[3-(6-Fluoro-3-pyridinyl)-2-(methoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
CID 176223709
N-(10-hydroxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,12-pentaen-13-yl)-4-methylbenzenesulfonamide
CID 11462429
[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-(4-methylphenyl)methanol
CID 101700160
1-{4-[4-(1-Pyrrolidinylsulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl}ethanol
CID 24984451
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
2-[6-[1-(4-Methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]propan-2-ol
CID 58896946

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The IUPAC name of 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol (CID 90824175) is 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol.
What is the SMILES notation for 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The canonical SMILES for 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol is CCc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1.
What is the InChIKey of 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The InChIKey is XMBZTBZTCGKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2.C24H23N3O5S2/c1-2-20-18-24-23(19-10-12-22(13-11-19)33(29,30)27-16-6-7-17-27)14-15-26-25(24)28(20)34(31,32)21-8-4-3-5-9-21;28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20/h3-5,8-15,18H,2,6-7,16-17H2,1H3;1-3,6-13,16,28H,4-5,14-15,17H2.
What are the key properties of 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol has a molecular weight of 993.22 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 90824175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).