2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine

C21H25IN4O2S — CID 158086838

IUPAC2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.Cc1ccc(S(=O)(=O)n2c(I)cc3c(C#N)ccnc32)cc1
InChIInChI=1S/C15H10IN3O2S.C6H15N/c1-10-2-4-12(5-3-10)22(20,21)19-14(16)8-13-11(9-17)6-7-18-15(13)19;1-5(2)7-6(3)4/h2-8H,1H3;5-7H,1-4H3
InChIKeyFNPPPHAVXWJOPT-UHFFFAOYSA-N
MW524.43 g/mol
LogP4.45
Rot. Bonds4

About 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine

2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine (PubChem CID 158086838) has the molecular formula C21H25IN4O2S and a molecular weight of 524.43 g/mol. Its IUPAC name is 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
PubChem CID158086838
Molecular FormulaC21H25IN4O2S
Molecular Weight524.43 g/mol
Exact Mass524.07
IUPAC Name2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine
SMILESCC(C)NC(C)C.Cc1ccc(S(=O)(=O)n2c(I)cc3c(C#N)ccnc32)cc1
InChIInChI=1S/C15H10IN3O2S.C6H15N/c1-10-2-4-12(5-3-10)22(20,21)19-14(16)8-13-11(9-17)6-7-18-15(13)19;1-5(2)7-6(3)4/h2-8H,1H3;5-7H,1-4H3
InChIKeyFNPPPHAVXWJOPT-UHFFFAOYSA-N
XLogP4.45
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568
4-chloro-2-(4-formylphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 90054272
6-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;hydrochloride
CID 175965023
11-iodo-3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene;3-methyl-10-(4-methylphenyl)sulfonyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 159563906
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-iodopyrrolo[2,3-b]pyridine
CID 90412233
4-chloro-2-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614747
2-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 123156987
2-[1-(4-cyano-3-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 67219328
5-(benzenesulfonyl)-6-iodopyrrolo[2,3-b]pyrazine
CID 141293822
1-(methoxymethyl)-2-methylpyrrolo[2,3-b]pyridine-4-carbonitrile
CID 123954421
1-(benzenesulfonyl)-4-bromo-2-iodoindole-5-carbonitrile
CID 171616352

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine (CID 158086838) is 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine is CC(C)NC(C)C.Cc1ccc(S(=O)(=O)n2c(I)cc3c(C#N)ccnc32)cc1.
What is the InChIKey of 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine?
The InChIKey is FNPPPHAVXWJOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O2S.C6H15N/c1-10-2-4-12(5-3-10)22(20,21)19-14(16)8-13-11(9-17)6-7-18-15(13)19;1-5(2)7-6(3)4/h2-8H,1H3;5-7H,1-4H3.
What are the key properties of 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine?
2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine has a molecular weight of 524.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbonitrile;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158086838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).