4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine

C21H24N6O5S2 — CID 166594436

IUPAC4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine
SMILESNc1ncc(-c2cc(N3CCOCC3)cc(S(=O)(=O)Cc3ccc(NS(N)(=O)=O)cc3)c2)cn1
InChIInChI=1S/C21H24N6O5S2/c22-21-24-12-17(13-25-21)16-9-19(27-5-7-32-8-6-27)11-20(10-16)33(28,29)14-15-1-3-18(4-2-15)26-34(23,30)31/h1-4,9-13,26H,5-8,14H2,(H2,22,24,25)(H2,23,30,31)
InChIKeyAIEZAQLQTGRIBK-UHFFFAOYSA-N
MW504.59 g/mol
LogP1.15
Rot. Bonds7

About 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine

4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine (PubChem CID 166594436) has the molecular formula C21H24N6O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine
PubChem CID166594436
Molecular FormulaC21H24N6O5S2
Molecular Weight504.59 g/mol
Exact Mass504.12
IUPAC Name4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine
SMILESNc1ncc(-c2cc(N3CCOCC3)cc(S(=O)(=O)Cc3ccc(NS(N)(=O)=O)cc3)c2)cn1
InChIInChI=1S/C21H24N6O5S2/c22-21-24-12-17(13-25-21)16-9-19(27-5-7-32-8-6-27)11-20(10-16)33(28,29)14-15-1-3-18(4-2-15)26-34(23,30)31/h1-4,9-13,26H,5-8,14H2,(H2,22,24,25)(H2,23,30,31)
InChIKeyAIEZAQLQTGRIBK-UHFFFAOYSA-N
XLogP1.15
TPSA170.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine?
The IUPAC name of 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine (CID 166594436) is 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine.
What is the SMILES notation for 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine?
The canonical SMILES for 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine is Nc1ncc(-c2cc(N3CCOCC3)cc(S(=O)(=O)Cc3ccc(NS(N)(=O)=O)cc3)c2)cn1.
What is the InChIKey of 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine?
The InChIKey is AIEZAQLQTGRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S2/c22-21-24-12-17(13-25-21)16-9-19(27-5-7-32-8-6-27)11-20(10-16)33(28,29)14-15-1-3-18(4-2-15)26-34(23,30)31/h1-4,9-13,26H,5-8,14H2,(H2,22,24,25)(H2,23,30,31).
What are the key properties of 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine?
4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine has a molecular weight of 504.59 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminopyrimidin-5-yl)-5-[[4-(sulfamoylamino)phenyl]methylsulfonyl]phenyl]morpholine is sourced from PubChem (CID 166594436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).