N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide

C16H22N4O3S — CID 58939070

IUPACN-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
SMILESCC1(C)C2CCC1(C)[C@H](O)[C@@H]2NS(=O)(=O)c1[nH]nc2ncccc12
InChIInChI=1S/C16H22N4O3S/c1-15(2)10-6-7-16(15,3)12(21)11(10)20-24(22,23)14-9-5-4-8-17-13(9)18-19-14/h4-5,8,10-12,20-21H,6-7H2,1-3H3,(H,17,18,19)/t10?,11-,12-,16?/m1/s1
InChIKeyVANZEFCSCQXBLK-YZUGKSJVSA-N
MW350.44 g/mol
LogP1.42
Rot. Bonds3

About N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide

N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide (PubChem CID 58939070) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
PubChem CID58939070
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide
SMILESCC1(C)C2CCC1(C)[C@H](O)[C@@H]2NS(=O)(=O)c1[nH]nc2ncccc12
InChIInChI=1S/C16H22N4O3S/c1-15(2)10-6-7-16(15,3)12(21)11(10)20-24(22,23)14-9-5-4-8-17-13(9)18-19-14/h4-5,8,10-12,20-21H,6-7H2,1-3H3,(H,17,18,19)/t10?,11-,12-,16?/m1/s1
InChIKeyVANZEFCSCQXBLK-YZUGKSJVSA-N
XLogP1.42
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide?
The IUPAC name of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide (CID 58939070) is N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide?
The canonical SMILES for N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide is CC1(C)C2CCC1(C)[C@H](O)[C@@H]2NS(=O)(=O)c1[nH]nc2ncccc12.
What is the InChIKey of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide?
The InChIKey is VANZEFCSCQXBLK-YZUGKSJVSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-15(2)10-6-7-16(15,3)12(21)11(10)20-24(22,23)14-9-5-4-8-17-13(9)18-19-14/h4-5,8,10-12,20-21H,6-7H2,1-3H3,(H,17,18,19)/t10?,11-,12-,16?/m1/s1.
What are the key properties of N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide?
N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2H-pyrazolo[3,4-b]pyridine-3-sulfonamide is sourced from PubChem (CID 58939070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).