3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C19H26N4O5S — CID 44555657

IUPAC3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCS(=O)(=O)N2CCOCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C19H26N4O5S/c24-18-16(17(19(18)25)22-15-5-8-20-9-6-15)21-7-3-1-2-4-14-29(26,27)23-10-12-28-13-11-23/h5-6,8-9,21H,1-4,7,10-14H2,(H,20,22)
InChIKeyYYYVIFACLDMKBN-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.06
Rot. Bonds11

About 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44555657) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID44555657
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCS(=O)(=O)N2CCOCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C19H26N4O5S/c24-18-16(17(19(18)25)22-15-5-8-20-9-6-15)21-7-3-1-2-4-14-29(26,27)23-10-12-28-13-11-23/h5-6,8-9,21H,1-4,7,10-14H2,(H,20,22)
InChIKeyYYYVIFACLDMKBN-UHFFFAOYSA-N
XLogP1.06
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 44555657) is 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCCS(=O)(=O)N2CCOCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YYYVIFACLDMKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c24-18-16(17(19(18)25)22-15-5-8-20-9-6-15)21-7-3-1-2-4-14-29(26,27)23-10-12-28-13-11-23/h5-6,8-9,21H,1-4,7,10-14H2,(H,20,22).
What are the key properties of 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 422.51 g/mol, XLogP of 1.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-morpholin-4-ylsulfonylhexylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44555657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).