1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one

C22H26N4O3S — CID 160695972

IUPAC1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3S/c1-15(27)13-16-7-9-17(10-8-16)25-21-19-11-12-26(22(19)24-14-20(21)23)30(28,29)18-5-3-2-4-6-18/h2-6,11-12,14,16-17H,7-10,13,23H2,1H3,(H,24,25)
InChIKeyIBJZIKZCOANRKH-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one

1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one (PubChem CID 160695972) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
PubChem CID160695972
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26N4O3S/c1-15(27)13-16-7-9-17(10-8-16)25-21-19-11-12-26(22(19)24-14-20(21)23)30(28,29)18-5-3-2-4-6-18/h2-6,11-12,14,16-17H,7-10,13,23H2,1H3,(H,24,25)
InChIKeyIBJZIKZCOANRKH-UHFFFAOYSA-N
XLogP3.81
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one with MolForge

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Related Compounds

methyl 3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentane-1-carboxylate
CID 78042404
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71212600
1-(benzenesulfonyl)-4-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 131730634
tert-butyl N-[3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67345228
tert-butyl N-[(1R,3R)-3-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67352141
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
1-(benzenesulfonyl)-4-N-(4,5,6,7-tetrahydro-3H-indol-6-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 58394971
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 138595376
tert-butyl 4-[[1-(benzenesulfonyl)-5-(2-methylpropanoylamino)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 67346675
tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one (CID 160695972) is 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one is CC(=O)CC1CCC(Nc2c(N)cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one?
The InChIKey is IBJZIKZCOANRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15(27)13-16-7-9-17(10-8-16)25-21-19-11-12-26(22(19)24-14-20(21)23)30(28,29)18-5-3-2-4-6-18/h2-6,11-12,14,16-17H,7-10,13,23H2,1H3,(H,24,25).
What are the key properties of 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one?
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one has a molecular weight of 426.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one is sourced from PubChem (CID 160695972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).