6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide

C28H44N6O6S — CID 44555785

IUPAC6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)N(CCCN2CCOCC2)CCN2CCOCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C28H44N6O6S/c35-27-25(26(28(27)36)31-24-6-9-29-10-7-24)30-8-3-1-2-4-23-41(37,38)34(14-13-33-17-21-40-22-18-33)12-5-11-32-15-19-39-20-16-32/h6-7,9-10,30H,1-5,8,11-23H2,(H,29,31)
InChIKeyVFUQHKPNHIRANK-UHFFFAOYSA-N
MW592.76 g/mol
LogP1.08
Rot. Bonds18

About 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide

6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide (PubChem CID 44555785) has the molecular formula C28H44N6O6S and a molecular weight of 592.76 g/mol. Its IUPAC name is 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide.

Molecular Properties

Compound Name6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide
PubChem CID44555785
Molecular FormulaC28H44N6O6S
Molecular Weight592.76 g/mol
Exact Mass592.30
IUPAC Name6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)N(CCCN2CCOCC2)CCN2CCOCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C28H44N6O6S/c35-27-25(26(28(27)36)31-24-6-9-29-10-7-24)30-8-3-1-2-4-23-41(37,38)34(14-13-33-17-21-40-22-18-33)12-5-11-32-15-19-39-20-16-32/h6-7,9-10,30H,1-5,8,11-23H2,(H,29,31)
InChIKeyVFUQHKPNHIRANK-UHFFFAOYSA-N
XLogP1.08
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide with MolForge

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Related Compounds

3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 88876300
3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
CID 44555596
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555937
3-[5-(cyclohexylmethoxymethylsulfonyl)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 159790418
3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 11533318
2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid
CID 118000635
N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555889
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
1-[4-[cyclobutyl(3-morpholin-4-ylpropyl)sulfamoyl]butyl]-3-(2-pyridin-3-ylethyl)urea
CID 46183888
(E)-N-[5-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-pyridin-4-ylprop-2-enamide
CID 46233812
N-(6-piperidin-1-ylhexyl)pyridin-4-amine;dihydrochloride
CID 11151770
1-[6-[(4-chlorophenyl)-(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183403

Frequently Asked Questions

What is the IUPAC name of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide?
The IUPAC name of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide (CID 44555785) is 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide.
What is the SMILES notation for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide?
The canonical SMILES for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide is O=c1c(NCCCCCCS(=O)(=O)N(CCCN2CCOCC2)CCN2CCOCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide?
The InChIKey is VFUQHKPNHIRANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O6S/c35-27-25(26(28(27)36)31-24-6-9-29-10-7-24)30-8-3-1-2-4-23-41(37,38)34(14-13-33-17-21-40-22-18-33)12-5-11-32-15-19-39-20-16-32/h6-7,9-10,30H,1-5,8,11-23H2,(H,29,31).
What are the key properties of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide?
6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide has a molecular weight of 592.76 g/mol, XLogP of 1.08, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide is sourced from PubChem (CID 44555785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).