3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile

C22H24N6O4S — CID 67342778

IUPAC3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24N6O4S/c1-16(7-11-23)26-12-8-17(9-13-26)25-21-19-10-14-27(22(19)24-15-20(21)28(29)30)33(31,32)18-5-3-2-4-6-18/h2-6,10,14-17H,7-9,12-13H2,1H3,(H,24,25)
InChIKeyJZBQRRWBGAKWGF-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.36
Rot. Bonds7

About 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile

3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile (PubChem CID 67342778) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
PubChem CID67342778
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
SMILESCC(CC#N)N1CCC(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H24N6O4S/c1-16(7-11-23)26-12-8-17(9-13-26)25-21-19-10-14-27(22(19)24-15-20(21)28(29)30)33(31,32)18-5-3-2-4-6-18/h2-6,10,14-17H,7-9,12-13H2,1H3,(H,24,25)
InChIKeyJZBQRRWBGAKWGF-UHFFFAOYSA-N
XLogP3.36
TPSA134.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]carbamate
CID 67348748
(1R,2S,4S,6R)-6-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 89392186
5-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]bicyclo[2.2.1]heptan-2-ol
CID 154139545
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
2-methyl-2-[1-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-4-yl]propanenitrile
CID 164575229
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
1-(benzenesulfonyl)-4-N-(1-benzylpyrrolidin-3-yl)pyrrolo[2,3-b]pyridine-4,5-diamine
CID 67346810
1-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]propan-1-one
CID 162426690
N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide
CID 67998126
(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine
CID 67345276
1-[4-[[5-amino-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]propan-2-one
CID 160695972
1-(benzenesulfonyl)-4-N-[4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrrolo[2,3-b]pyridine-4,5-diamine
CID 71212600

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile?
The IUPAC name of 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile (CID 67342778) is 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile?
The canonical SMILES for 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile is CC(CC#N)N1CCC(Nc2c([N+](=O)[O-])cnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile?
The InChIKey is JZBQRRWBGAKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-16(7-11-23)26-12-8-17(9-13-26)25-21-19-10-14-27(22(19)24-15-20(21)28(29)30)33(31,32)18-5-3-2-4-6-18/h2-6,10,14-17H,7-9,12-13H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile?
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile has a molecular weight of 468.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 67342778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).