3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide

C21H16ClN7O3S — CID 154634910

IUPAC3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)nn3)cc12
InChIInChI=1S/C21H16ClN7O3S/c1-32-21-18-8-13(11-23-20(18)25-26-21)19-12-29(28-24-19)16-6-3-5-15(10-16)27-33(30,31)17-7-2-4-14(22)9-17/h2-12,27H,1H3,(H,23,25,26)
InChIKeyLINQTWIEQGHYTF-UHFFFAOYSA-N
MW481.93 g/mol
LogP3.67
Rot. Bonds6

About 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide

3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 154634910) has the molecular formula C21H16ClN7O3S and a molecular weight of 481.93 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
PubChem CID154634910
Molecular FormulaC21H16ClN7O3S
Molecular Weight481.93 g/mol
Exact Mass481.07
IUPAC Name3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)nn3)cc12
InChIInChI=1S/C21H16ClN7O3S/c1-32-21-18-8-13(11-23-20(18)25-26-21)19-12-29(28-24-19)16-6-3-5-15(10-16)27-33(30,31)17-7-2-4-14(22)9-17/h2-12,27H,1H3,(H,23,25,26)
InChIKeyLINQTWIEQGHYTF-UHFFFAOYSA-N
XLogP3.67
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide (CID 154634910) is 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide is COc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)nn3)cc12.
What is the InChIKey of 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is LINQTWIEQGHYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O3S/c1-32-21-18-8-13(11-23-20(18)25-26-21)19-12-29(28-24-19)16-6-3-5-15(10-16)27-33(30,31)17-7-2-4-14(22)9-17/h2-12,27H,1H3,(H,23,25,26).
What are the key properties of 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 481.93 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154634910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).