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

C22H33N5O6S — CID 44555656

IUPAC6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
SMILESCN(OCCN1CCOCC1)S(=O)(=O)CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C22H33N5O6S/c1-26(33-16-13-27-11-14-32-15-12-27)34(30,31)17-5-3-2-4-8-24-19-20(22(29)21(19)28)25-18-6-9-23-10-7-18/h6-7,9-10,24H,2-5,8,11-17H2,1H3,(H,23,25)
InChIKeyQTFHJVRPXOZYBH-UHFFFAOYSA-N
MW495.60 g/mol
LogP0.92
Rot. Bonds15

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

6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide (PubChem CID 44555656) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide.

Molecular Properties

Compound Name6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
PubChem CID44555656
Molecular FormulaC22H33N5O6S
Molecular Weight495.60 g/mol
Exact Mass495.22
IUPAC Name6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
SMILESCN(OCCN1CCOCC1)S(=O)(=O)CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C22H33N5O6S/c1-26(33-16-13-27-11-14-32-15-12-27)34(30,31)17-5-3-2-4-8-24-19-20(22(29)21(19)28)25-18-6-9-23-10-7-18/h6-7,9-10,24H,2-5,8,11-17H2,1H3,(H,23,25)
InChIKeyQTFHJVRPXOZYBH-UHFFFAOYSA-N
XLogP0.92
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 50.92
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-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The IUPAC name of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide (CID 44555656) is 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide.
What is the SMILES notation for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The canonical SMILES for 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide is CN(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-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The InChIKey is QTFHJVRPXOZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-26(33-16-13-27-11-14-32-15-12-27)34(30,31)17-5-3-2-4-8-24-19-20(22(29)21(19)28)25-18-6-9-23-10-7-18/h6-7,9-10,24H,2-5,8,11-17H2,1H3,(H,23,25).
What are the key properties of 6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide has a molecular weight of 495.60 g/mol, XLogP of 0.92, 15 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-methyl-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide is sourced from PubChem (CID 44555656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).