6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide

C24H37N5O6S — CID 44555537

IUPAC6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide
SMILESCC(C)N(OCCN1CCOCC1)S(=O)(=O)CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C24H37N5O6S/c1-19(2)29(35-17-14-28-12-15-34-16-13-28)36(32,33)18-6-4-3-5-9-26-21-22(24(31)23(21)30)27-20-7-10-25-11-8-20/h7-8,10-11,19,26H,3-6,9,12-18H2,1-2H3,(H,25,27)
InChIKeyFNOKSWCJMBQVJP-UHFFFAOYSA-N
MW523.66 g/mol
LogP1.70
Rot. Bonds16

About 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide

6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide (PubChem CID 44555537) has the molecular formula C24H37N5O6S and a molecular weight of 523.66 g/mol. Its IUPAC name is 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide.

Molecular Properties

Compound Name6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide
PubChem CID44555537
Molecular FormulaC24H37N5O6S
Molecular Weight523.66 g/mol
Exact Mass523.25
IUPAC Name6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide
SMILESCC(C)N(OCCN1CCOCC1)S(=O)(=O)CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C24H37N5O6S/c1-19(2)29(35-17-14-28-12-15-34-16-13-28)36(32,33)18-6-4-3-5-9-26-21-22(24(31)23(21)30)27-20-7-10-25-11-8-20/h7-8,10-11,19,26H,3-6,9,12-18H2,1-2H3,(H,25,27)
InChIKeyFNOKSWCJMBQVJP-UHFFFAOYSA-N
XLogP1.70
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide with MolForge

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Related Compounds

N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
CID 44556353
1-[6-[Cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
CID 44814424
1-[6-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylurea
CID 46184343
1-Cyano-2-[6-[cyclobutyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 72735247
N-cyclohexyl-7-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)heptane-1-sulfonamide
CID 76309996
N-cyclohexyl-5-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)pentane-1-sulfonamide
CID 76313714
N-cyclohexyl-6-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
CID 76320934
N-cyclopentyl-5-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)pentane-1-sulfonamide
CID 76320935
N-(cyclohexylmethoxy)-6-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethyl)hexane-1-sulfonamide
CID 76324592
N-cyclobutyl-6-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
CID 76324593
N-cyclopentyl-6-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
CID 76328153
1-[5-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-pyridin-4-ylurea
CID 46185358

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-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide?
The IUPAC name of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide (CID 44555537) is 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide.
What is the SMILES notation for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide?
The canonical SMILES for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide is CC(C)N(OCCN1CCOCC1)S(=O)(=O)CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide?
The InChIKey is FNOKSWCJMBQVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O6S/c1-19(2)29(35-17-14-28-12-15-34-16-13-28)36(32,33)18-6-4-3-5-9-26-21-22(24(31)23(21)30)27-20-7-10-25-11-8-20/h7-8,10-11,19,26H,3-6,9,12-18H2,1-2H3,(H,25,27).
What are the key properties of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide?
6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 1.70, 16 rotatable bonds, 2 hydrogen bond donors, and 10 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-ylethoxy)-N-propan-2-ylhexane-1-sulfonamide is sourced from PubChem (CID 44555537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).