3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride

C31H22Cl3N5O3S — CID 22724307

IUPAC3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=c1c(Cc2cccnc2)nc2cccnc2n1-c1cccc(-c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C31H21Cl2N5O3S.ClH/c32-23-16-24(33)18-27(17-23)42(40,41)37-25-8-1-6-21(14-25)22-7-2-9-26(15-22)38-30-28(10-4-12-35-30)36-29(31(38)39)13-20-5-3-11-34-19-20;/h1-12,14-19,37H,13H2;1H
InChIKeyLNRJAPFCQZMJDE-UHFFFAOYSA-N
MW650.98 g/mol
LogP6.96
Rot. Bonds7

About 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride

3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride (PubChem CID 22724307) has the molecular formula C31H22Cl3N5O3S and a molecular weight of 650.98 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride
PubChem CID22724307
Molecular FormulaC31H22Cl3N5O3S
Molecular Weight650.98 g/mol
Exact Mass649.05
IUPAC Name3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=c1c(Cc2cccnc2)nc2cccnc2n1-c1cccc(-c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C31H21Cl2N5O3S.ClH/c32-23-16-24(33)18-27(17-23)42(40,41)37-25-8-1-6-21(14-25)22-7-2-9-26(15-22)38-30-28(10-4-12-35-30)36-29(31(38)39)13-20-5-3-11-34-19-20;/h1-12,14-19,37H,13H2;1H
InChIKeyLNRJAPFCQZMJDE-UHFFFAOYSA-N
XLogP6.96
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride (CID 22724307) is 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride is Cl.O=c1c(Cc2cccnc2)nc2cccnc2n1-c1cccc(-c2cccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is LNRJAPFCQZMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N5O3S.ClH/c32-23-16-24(33)18-27(17-23)42(40,41)37-25-8-1-6-21(14-25)22-7-2-9-26(15-22)38-30-28(10-4-12-35-30)36-29(31(38)39)13-20-5-3-11-34-19-20;/h1-12,14-19,37H,13H2;1H.
What are the key properties of 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride?
3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 650.98 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 22724307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).