[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate

C21H24N4O4S — CID 67352514

IUPAC[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate
SMILESCC(=O)OC1CCCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)C1
InChIInChI=1S/C21H24N4O4S/c1-14(26)29-17-6-3-5-16(13-17)25(20-9-11-24-21-19(20)8-10-23-21)30(27,28)18-7-2-4-15(22)12-18/h2,4,7-12,16-17H,3,5-6,13,22H2,1H3,(H,23,24)
InChIKeyUINHLHFZWMZINM-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.21
Rot. Bonds5

About [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate

[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate (PubChem CID 67352514) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate
PubChem CID67352514
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate
SMILESCC(=O)OC1CCCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)C1
InChIInChI=1S/C21H24N4O4S/c1-14(26)29-17-6-3-5-16(13-17)25(20-9-11-24-21-19(20)8-10-23-21)30(27,28)18-7-2-4-15(22)12-18/h2,4,7-12,16-17H,3,5-6,13,22H2,1H3,(H,23,24)
InChIKeyUINHLHFZWMZINM-UHFFFAOYSA-N
XLogP3.21
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclopentyl]carbamate
CID 67345226
tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
CID 67982453
N-methyl-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 134271150
cyclopropyl-[(3R)-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]methanone
CID 134271151
N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868991
N-methyl-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 59268074
2-[(3-aminophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 43575882
1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 23515094
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
3-(1-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 86731114
N-cyclohexyl-N-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]propanamide
CID 142405243
3-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzenesulfonamide
CID 65472151

Frequently Asked Questions

What is the IUPAC name of [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate?
The IUPAC name of [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate (CID 67352514) is [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate.
What is the SMILES notation for [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate?
The canonical SMILES for [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate is CC(=O)OC1CCCC(N(c2ccnc3[nH]ccc23)S(=O)(=O)c2cccc(N)c2)C1.
What is the InChIKey of [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate?
The InChIKey is UINHLHFZWMZINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14(26)29-17-6-3-5-16(13-17)25(20-9-11-24-21-19(20)8-10-23-21)30(27,28)18-7-2-4-15(22)12-18/h2,4,7-12,16-17H,3,5-6,13,22H2,1H3,(H,23,24).
What are the key properties of [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate?
[3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate has a molecular weight of 428.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-aminophenyl)sulfonyl-(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexyl] acetate is sourced from PubChem (CID 67352514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).