N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide

C28H31BN4O5S — CID 163283105

IUPACN,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3nc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C28H31BN4O5S/c1-18-8-14-21(15-9-18)39(35,36)33-17-22(19-10-12-20(13-11-19)26(34)32(6)7)24-25(33)30-16-23(31-24)29-37-27(2,3)28(4,5)38-29/h8-17H,1-7H3
InChIKeyDJAVCHBMYQQWRD-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.64
Rot. Bonds5

About N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide

N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 163283105) has the molecular formula C28H31BN4O5S and a molecular weight of 546.46 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID163283105
Molecular FormulaC28H31BN4O5S
Molecular Weight546.46 g/mol
Exact Mass546.21
IUPAC NameN,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3nc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1
InChIInChI=1S/C28H31BN4O5S/c1-18-8-14-21(15-9-18)39(35,36)33-17-22(19-10-12-20(13-11-19)26(34)32(6)7)24-25(33)30-16-23(31-24)29-37-27(2,3)28(4,5)38-29/h8-17H,1-7H3
InChIKeyDJAVCHBMYQQWRD-UHFFFAOYSA-N
XLogP3.64
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 171755920
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
4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
CID 163283092
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
1-(4-methylphenyl)sulfonyl-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123135452
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
[4-[2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-7-yl]phenyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 163283100
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
1-(4-methylphenyl)sulfonyl-3-[2-(4-methylphenyl)sulfonyl-1,5-dihydropyrazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 71055218
4-methyl-8-[1-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 150066926
5-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylsulfonylphenyl)-7-pyridin-3-ylpyrrolo[2,3-b]pyrazine
CID 66764195

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 163283105) is N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3nc(B4OC(C)(C)C(C)(C)O4)cnc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is DJAVCHBMYQQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BN4O5S/c1-18-8-14-21(15-9-18)39(35,36)33-17-22(19-10-12-20(13-11-19)26(34)32(6)7)24-25(33)30-16-23(31-24)29-37-27(2,3)28(4,5)38-29/h8-17H,1-7H3.
What are the key properties of N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 546.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(4-methylphenyl)sulfonyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 163283105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).