N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide

C23H28N6O3S — CID 137029617

IUPACN-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H28N6O3S/c1-23(2,3)28-33(31,32)17-10-8-16(9-11-17)26-21-20-19(12-13-25-22(20)30)29(27-21)18-7-5-4-6-15(18)14-24/h8-13,15,18,28H,4-7H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyIVFCAQVYXJIARO-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.80
Rot. Bonds5

About N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide

N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide (PubChem CID 137029617) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
PubChem CID137029617
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC NameN-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H28N6O3S/c1-23(2,3)28-33(31,32)17-10-8-16(9-11-17)26-21-20-19(12-13-25-22(20)30)29(27-21)18-7-5-4-6-15(18)14-24/h8-13,15,18,28H,4-7H2,1-3H3,(H,25,30)(H,26,27)
InChIKeyIVFCAQVYXJIARO-UHFFFAOYSA-N
XLogP3.80
TPSA132.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-4-[[1-(2-cyanocyclopentyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide
CID 136639246
(2S)-2-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217541
cis-(1S,2S)-2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137026594
2-[3-[4-(methylsulfonimidoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639283
2-[4-oxo-3-[4-[2-(triazol-2-yl)propan-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136644385
(6S,7R)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
CID 140742513
(6R,7S)-6-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]spiro[2.5]octane-7-carbonitrile
CID 136950730
cis-(1S,2S)-2-[3-[4-(3-hydroxyoxetan-3-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089723
2-[3-[4-[2-methyl-1-(triazol-2-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639229
2-[3-[4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639259
(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217750
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide (CID 137029617) is N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide?
The InChIKey is IVFCAQVYXJIARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-23(2,3)28-33(31,32)17-10-8-16(9-11-17)26-21-20-19(12-13-25-22(20)30)29(27-21)18-7-5-4-6-15(18)14-24/h8-13,15,18,28H,4-7H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide?
N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 137029617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).