N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C27H28N4O3S — CID 86301941

IUPACN-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1
InChIInChI=1S/C27H28N4O3S/c1-6-25(32)30-21-11-7-9-18(13-21)20-15-23-24(17-29-26(23)28-16-20)19-10-8-12-22(14-19)35(33,34)31(5)27(2,3)4/h6-17H,1H2,2-5H3,(H,28,29)(H,30,32)
InChIKeyRGEOJTBGCSOIGD-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.44
Rot. Bonds6

About N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 86301941) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID86301941
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1
InChIInChI=1S/C27H28N4O3S/c1-6-25(32)30-21-11-7-9-18(13-21)20-15-23-24(17-29-26(23)28-16-20)19-10-8-12-22(14-19)35(33,34)31(5)27(2,3)4/h6-17H,1H2,2-5H3,(H,28,29)(H,30,32)
InChIKeyRGEOJTBGCSOIGD-UHFFFAOYSA-N
XLogP5.44
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 86301941) is N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cccc(S(=O)(=O)N(C)C(C)(C)C)c4)c3c2)c1.
What is the InChIKey of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is RGEOJTBGCSOIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-6-25(32)30-21-11-7-9-18(13-21)20-15-23-24(17-29-26(23)28-16-20)19-10-8-12-22(14-19)35(33,34)31(5)27(2,3)4/h6-17H,1H2,2-5H3,(H,28,29)(H,30,32).
What are the key properties of N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 488.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-[tert-butyl(methyl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86301941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).