4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide

C34H33N5O5S — CID 68693644

IUPAC4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C(N)=O)c(C(=O)N4CCN(C)CC4)c3)cc12
InChIInChI=1S/C34H33N5O5S/c1-22-8-11-25(12-9-22)45(42,43)39-21-30(26-6-4-5-7-31(26)44-3)28-19-24(20-36-33(28)39)23-10-13-27(32(35)40)29(18-23)34(41)38-16-14-37(2)15-17-38/h4-13,18-21H,14-17H2,1-3H3,(H2,35,40)
InChIKeyZNARYJPULKAVDR-UHFFFAOYSA-N
MW623.74 g/mol
LogP4.41
Rot. Bonds7

About 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide

4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide (PubChem CID 68693644) has the molecular formula C34H33N5O5S and a molecular weight of 623.74 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
PubChem CID68693644
Molecular FormulaC34H33N5O5S
Molecular Weight623.74 g/mol
Exact Mass623.22
IUPAC Name4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCOc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C(N)=O)c(C(=O)N4CCN(C)CC4)c3)cc12
InChIInChI=1S/C34H33N5O5S/c1-22-8-11-25(12-9-22)45(42,43)39-21-30(26-6-4-5-7-31(26)44-3)28-19-24(20-36-33(28)39)23-10-13-27(32(35)40)29(18-23)34(41)38-16-14-37(2)15-17-38/h4-13,18-21H,14-17H2,1-3H3,(H2,35,40)
InChIKeyZNARYJPULKAVDR-UHFFFAOYSA-N
XLogP4.41
TPSA127.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
The IUPAC name of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide (CID 68693644) is 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C(N)=O)c(C(=O)N4CCN(C)CC4)c3)cc12.
What is the InChIKey of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
The InChIKey is ZNARYJPULKAVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O5S/c1-22-8-11-25(12-9-22)45(42,43)39-21-30(26-6-4-5-7-31(26)44-3)28-19-24(20-36-33(28)39)23-10-13-27(32(35)40)29(18-23)34(41)38-16-14-37(2)15-17-38/h4-13,18-21H,14-17H2,1-3H3,(H2,35,40).
What are the key properties of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide?
4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide has a molecular weight of 623.74 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-(4-methylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 68693644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).