1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one

C27H28N4O3S — CID 67331780

IUPAC1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(N(C)CCc3ccccc3)c12
InChIInChI=1S/C27H28N4O3S/c1-29(2)18-16-25(32)23-20-31(35(33,34)22-12-8-5-9-13-22)27-26(23)24(14-17-28-27)30(3)19-15-21-10-6-4-7-11-21/h4-14,16-18,20H,15,19H2,1-3H3
InChIKeyRENWZOPJYLNUPI-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.21
Rot. Bonds9

About 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one

1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 67331780) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID67331780
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(N(C)CCc3ccccc3)c12
InChIInChI=1S/C27H28N4O3S/c1-29(2)18-16-25(32)23-20-31(35(33,34)22-12-8-5-9-13-22)27-26(23)24(14-17-28-27)30(3)19-15-21-10-6-4-7-11-21/h4-14,16-18,20H,15,19H2,1-3H3
InChIKeyRENWZOPJYLNUPI-UHFFFAOYSA-N
XLogP4.21
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 49779658
N-(5-(3-Acetylimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936847
Vemurafenib impurity 5
CID 58087865
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 67219622
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,6-difluorobenzenesulfonamide
CID 67219629
N-(5-(3-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 52946229
4-[4-(4-Aminopyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carbonyl]benzenesulfonyl fluoride
CID 145968930
4-[4-(4-Amino-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carbonyl]benzenesulfonyl fluoride
CID 145977396
N-[3-(5-cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-fluorobenzenesulfonamide
CID 49778970
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2-fluorobenzenesulfonamide
CID 49778971
N-[2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 49778972

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 67331780) is 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(N(C)CCc3ccccc3)c12.
What is the InChIKey of 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is RENWZOPJYLNUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-29(2)18-16-25(32)23-20-31(35(33,34)22-12-8-5-9-13-22)27-26(23)24(14-17-28-27)30(3)19-15-21-10-6-4-7-11-21/h4-14,16-18,20H,15,19H2,1-3H3.
What are the key properties of 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one?
1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 488.61 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 67331780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).