N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H22F3N3O4S — CID 68632750

IUPACN-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.C2HF3O2/c1-3-4-10-20-24(22,23)15-7-5-14(6-8-15)16-9-11-19-18-17(16)12-13(2)21-18;3-2(4,5)1(6)7/h5-9,11-12,20H,3-4,10H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyOZYZIOFWOBDQJS-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.25
Rot. Bonds6

About N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68632750) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID68632750
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC NameN-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C)cc23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.C2HF3O2/c1-3-4-10-20-24(22,23)15-7-5-14(6-8-15)16-9-11-19-18-17(16)12-13(2)21-18;3-2(4,5)1(6)7/h5-9,11-12,20H,3-4,10H2,1-2H3,(H,19,21);(H,6,7)
InChIKeyOZYZIOFWOBDQJS-UHFFFAOYSA-N
XLogP4.25
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634710
N-(2-hydroxyethyl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634033
N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87524019
N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632268
N-[(2R)-2-hydroxypropyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984295
N-[(2S)-2-hydroxypropyl]-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984292
N-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744452
N-(2-aminoethyl)-4-[2-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68632882
N-dodecyl-4-[7-[4-(dodecylsulfamoyl)phenyl]-1,10-phenanthrolin-4-yl]benzenesulfonamide
CID 11983195
[cyclopentyl-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 87524755
[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate
CID 87524279
[1-[[4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 69049483

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68632750) is N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CCCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C)cc23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is OZYZIOFWOBDQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.C2HF3O2/c1-3-4-10-20-24(22,23)15-7-5-14(6-8-15)16-9-11-19-18-17(16)12-13(2)21-18;3-2(4,5)1(6)7/h5-9,11-12,20H,3-4,10H2,1-2H3,(H,19,21);(H,6,7).
What are the key properties of N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 457.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68632750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).