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

C19H26N4O4S — CID 44555596

IUPAC3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCS(=O)(=O)N2CCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C19H26N4O4S/c24-18-16(17(19(18)25)22-15-7-10-20-11-8-15)21-9-3-1-2-6-14-28(26,27)23-12-4-5-13-23/h7-8,10-11,21H,1-6,9,12-14H2,(H,20,22)
InChIKeyNMEHEDZWBIVHKC-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.82
Rot. Bonds11

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

3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione (PubChem CID 44555596) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
PubChem CID44555596
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCS(=O)(=O)N2CCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C19H26N4O4S/c24-18-16(17(19(18)25)22-15-7-10-20-11-8-15)21-9-3-1-2-6-14-28(26,27)23-12-4-5-13-23/h7-8,10-11,21H,1-6,9,12-14H2,(H,20,22)
InChIKeyNMEHEDZWBIVHKC-UHFFFAOYSA-N
XLogP1.82
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione (CID 44555596) is 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCCS(=O)(=O)N2CCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is NMEHEDZWBIVHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c24-18-16(17(19(18)25)22-15-7-10-20-11-8-15)21-9-3-1-2-6-14-28(26,27)23-12-4-5-13-23/h7-8,10-11,21H,1-6,9,12-14H2,(H,20,22).
What are the key properties of 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione?
3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 406.51 g/mol, XLogP of 1.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44555596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).