N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

C36H38N4O3S — CID 155777493

IUPACN,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5CCCN(C)C5)c(C)c4)cnc32)cc1
InChIInChI=1S/C36H38N4O3S/c1-24-8-15-31(16-9-24)44(42,43)40-23-34(26-10-12-27(13-11-26)36(41)38(3)4)33-20-30(21-37-35(33)40)28-14-17-32(25(2)19-28)29-7-6-18-39(5)22-29/h8-17,19-21,23,29H,6-7,18,22H2,1-5H3
InChIKeyYQTNSAJFPTXULR-UHFFFAOYSA-N
MW606.79 g/mol
LogP6.74
Rot. Bonds6

About N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 155777493) has the molecular formula C36H38N4O3S and a molecular weight of 606.79 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID155777493
Molecular FormulaC36H38N4O3S
Molecular Weight606.79 g/mol
Exact Mass606.27
IUPAC NameN,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5CCCN(C)C5)c(C)c4)cnc32)cc1
InChIInChI=1S/C36H38N4O3S/c1-24-8-15-31(16-9-24)44(42,43)40-23-34(26-10-12-27(13-11-26)36(41)38(3)4)33-20-30(21-37-35(33)40)28-14-17-32(25(2)19-28)29-7-6-18-39(5)22-29/h8-17,19-21,23,29H,6-7,18,22H2,1-5H3
InChIKeyYQTNSAJFPTXULR-UHFFFAOYSA-N
XLogP6.74
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087120
N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777158
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777428
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 152569225
2,3-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175083791
N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274887
(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 156778039
4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 175141425
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
N-[(2R)-2-hydroxypropyl]-4-[5-(5-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
CID 172804641

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 155777493) is N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5CCCN(C)C5)c(C)c4)cnc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is YQTNSAJFPTXULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3S/c1-24-8-15-31(16-9-24)44(42,43)40-23-34(26-10-12-27(13-11-26)36(41)38(3)4)33-20-30(21-37-35(33)40)28-14-17-32(25(2)19-28)29-7-6-18-39(5)22-29/h8-17,19-21,23,29H,6-7,18,22H2,1-5H3.
What are the key properties of N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 606.79 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 155777493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).