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

C35H36N4O3S — CID 175087120

IUPACN,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5CCCN(C)C5)cc4)cnc32)cc1
InChIInChI=1S/C35H36N4O3S/c1-24-7-17-31(18-8-24)43(41,42)39-23-33(27-13-15-28(16-14-27)35(40)37(2)3)32-20-30(21-36-34(32)39)26-11-9-25(10-12-26)29-6-5-19-38(4)22-29/h7-18,20-21,23,29H,5-6,19,22H2,1-4H3
InChIKeyXZDBABVWCPXQDT-UHFFFAOYSA-N
MW592.77 g/mol
LogP6.43
Rot. Bonds6

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

N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 175087120) has the molecular formula C35H36N4O3S and a molecular weight of 592.77 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID175087120
Molecular FormulaC35H36N4O3S
Molecular Weight592.77 g/mol
Exact Mass592.25
IUPAC NameN,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3cc(-c4ccc(C5CCCN(C)C5)cc4)cnc32)cc1
InChIInChI=1S/C35H36N4O3S/c1-24-7-17-31(18-8-24)43(41,42)39-23-33(27-13-15-28(16-14-27)35(40)37(2)3)32-20-30(21-36-34(32)39)26-11-9-25(10-12-26)29-6-5-19-38(4)22-29/h7-18,20-21,23,29H,5-6,19,22H2,1-4H3
InChIKeyXZDBABVWCPXQDT-UHFFFAOYSA-N
XLogP6.43
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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
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
(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
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
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
N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
CID 175138462

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 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) is N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[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)cc4)cnc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is XZDBABVWCPXQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3S/c1-24-7-17-31(18-8-24)43(41,42)39-23-33(27-13-15-28(16-14-27)35(40)37(2)3)32-20-30(21-36-34(32)39)26-11-9-25(10-12-26)29-6-5-19-38(4)22-29/h7-18,20-21,23,29H,5-6,19,22H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 592.77 g/mol, XLogP of 6.43, 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-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 175087120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).