2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide

C23H20Cl2N6O3S — CID 59766679

IUPAC2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide
SMILESO=C(c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12)N1CCNCC1
InChIInChI=1S/C23H20Cl2N6O3S/c24-18-2-1-3-20(21(18)25)35(33,34)30-15-6-4-14(5-7-15)19-12-16(17-13-27-29-22(17)28-19)23(32)31-10-8-26-9-11-31/h1-7,12-13,26,30H,8-11H2,(H,27,28,29)
InChIKeyDDJBFGZDKVLBAX-UHFFFAOYSA-N
MW531.43 g/mol
LogP3.78
Rot. Bonds5

About 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide

2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide (PubChem CID 59766679) has the molecular formula C23H20Cl2N6O3S and a molecular weight of 531.43 g/mol. Its IUPAC name is 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide
PubChem CID59766679
Molecular FormulaC23H20Cl2N6O3S
Molecular Weight531.43 g/mol
Exact Mass530.07
IUPAC Name2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide
SMILESO=C(c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12)N1CCNCC1
InChIInChI=1S/C23H20Cl2N6O3S/c24-18-2-1-3-20(21(18)25)35(33,34)30-15-6-4-14(5-7-15)19-12-16(17-13-27-29-22(17)28-19)23(32)31-10-8-26-9-11-31/h1-7,12-13,26,30H,8-11H2,(H,27,28,29)
InChIKeyDDJBFGZDKVLBAX-UHFFFAOYSA-N
XLogP3.78
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide (CID 59766679) is 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide is O=C(c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12)N1CCNCC1.
What is the InChIKey of 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is DDJBFGZDKVLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O3S/c24-18-2-1-3-20(21(18)25)35(33,34)30-15-6-4-14(5-7-15)19-12-16(17-13-27-29-22(17)28-19)23(32)31-10-8-26-9-11-31/h1-7,12-13,26,30H,8-11H2,(H,27,28,29).
What are the key properties of 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide?
2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 531.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[4-[4-(piperazine-1-carbonyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59766679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).