2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride

C16H18Cl4N4O4S — CID 86602798

IUPAC2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride
SMILESCOc1nc(OC[C@H]2CCCN2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C16H17Cl3N4O4S.ClH/c1-26-16-14(23-28(24,25)11-6-2-5-10(17)12(11)18)21-13(19)15(22-16)27-8-9-4-3-7-20-9;/h2,5-6,9,20H,3-4,7-8H2,1H3,(H,21,23);1H/t9-;/m1./s1
InChIKeyKFLGXFODSLRJDE-SBSPUUFOSA-N
MW504.22 g/mol
LogP3.80
Rot. Bonds7

About 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride

2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 86602798) has the molecular formula C16H18Cl4N4O4S and a molecular weight of 504.22 g/mol. Its IUPAC name is 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride
PubChem CID86602798
Molecular FormulaC16H18Cl4N4O4S
Molecular Weight504.22 g/mol
Exact Mass501.98
IUPAC Name2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride
SMILESCOc1nc(OC[C@H]2CCCN2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.Cl
InChIInChI=1S/C16H17Cl3N4O4S.ClH/c1-26-16-14(23-28(24,25)11-6-2-5-10(17)12(11)18)21-13(19)15(22-16)27-8-9-4-3-7-20-9;/h2,5-6,9,20H,3-4,7-8H2,1H3,(H,21,23);1H/t9-;/m1./s1
InChIKeyKFLGXFODSLRJDE-SBSPUUFOSA-N
XLogP3.80
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.22
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride (CID 86602798) is 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride is COc1nc(OC[C@H]2CCCN2)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl.Cl.
What is the InChIKey of 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is KFLGXFODSLRJDE-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H17Cl3N4O4S.ClH/c1-26-16-14(23-28(24,25)11-6-2-5-10(17)12(11)18)21-13(19)15(22-16)27-8-9-4-3-7-20-9;/h2,5-6,9,20H,3-4,7-8H2,1H3,(H,21,23);1H/t9-;/m1./s1.
What are the key properties of 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride?
2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 504.22 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[6-chloro-3-methoxy-5-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazin-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 86602798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).