4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile

C24H19ClN6O4S — CID 21041243

IUPAC4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C24H19ClN6O4S/c1-34-19-9-5-6-10-20(19)35-21-22(25)29-23(17-11-12-27-18(13-17)14-26)30-24(21)31-36(32,33)28-15-16-7-3-2-4-8-16/h2-13,28H,15H2,1H3,(H,29,30,31)
InChIKeyXCEHBHZEBJPXFB-UHFFFAOYSA-N
MW522.97 g/mol
LogP4.31
Rot. Bonds9

About 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile

4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile (PubChem CID 21041243) has the molecular formula C24H19ClN6O4S and a molecular weight of 522.97 g/mol. Its IUPAC name is 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile
PubChem CID21041243
Molecular FormulaC24H19ClN6O4S
Molecular Weight522.97 g/mol
Exact Mass522.09
IUPAC Name4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C24H19ClN6O4S/c1-34-19-9-5-6-10-20(19)35-21-22(25)29-23(17-11-12-27-18(13-17)14-26)30-24(21)31-36(32,33)28-15-16-7-3-2-4-8-16/h2-13,28H,15H2,1H3,(H,29,30,31)
InChIKeyXCEHBHZEBJPXFB-UHFFFAOYSA-N
XLogP4.31
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile (CID 21041243) is 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile is COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C#N)c2)nc1NS(=O)(=O)NCc1ccccc1.
What is the InChIKey of 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile?
The InChIKey is XCEHBHZEBJPXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O4S/c1-34-19-9-5-6-10-20(19)35-21-22(25)29-23(17-11-12-27-18(13-17)14-26)30-24(21)31-36(32,33)28-15-16-7-3-2-4-8-16/h2-13,28H,15H2,1H3,(H,29,30,31).
What are the key properties of 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile?
4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile has a molecular weight of 522.97 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylsulfamoylamino)-6-chloro-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 21041243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).