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

C27H41N5O6S — CID 44556353

IUPACN-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)N(OCCN2CCOCC2)C2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C27H41N5O6S/c33-26-24(25(27(26)34)30-22-10-13-28-14-11-22)29-12-6-1-2-7-21-39(35,36)32(23-8-4-3-5-9-23)38-20-17-31-15-18-37-19-16-31/h10-11,13-14,23,29H,1-9,12,15-21H2,(H,28,30)
InChIKeyUBCUUPBKHAUQNH-UHFFFAOYSA-N
MW563.72 g/mol
LogP2.62
Rot. Bonds16

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

N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide (PubChem CID 44556353) has the molecular formula C27H41N5O6S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
PubChem CID44556353
Molecular FormulaC27H41N5O6S
Molecular Weight563.72 g/mol
Exact Mass563.28
IUPAC NameN-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)N(OCCN2CCOCC2)C2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C27H41N5O6S/c33-26-24(25(27(26)34)30-22-10-13-28-14-11-22)29-12-6-1-2-7-21-39(35,36)32(23-8-4-3-5-9-23)38-20-17-31-15-18-37-19-16-31/h10-11,13-14,23,29H,1-9,12,15-21H2,(H,28,30)
InChIKeyUBCUUPBKHAUQNH-UHFFFAOYSA-N
XLogP2.62
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 52.62
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 N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

1-Cyano-2-[6-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 44136825
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-[7-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-pyridin-4-ylguanidine
CID 72735244
1-Cyano-2-[5-[cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-pyridin-4-ylguanidine
CID 72735245
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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The IUPAC name of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide (CID 44556353) is N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide.
What is the SMILES notation for N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The canonical SMILES for N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide is O=c1c(NCCCCCCS(=O)(=O)N(OCCN2CCOCC2)C2CCCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The InChIKey is UBCUUPBKHAUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6S/c33-26-24(25(27(26)34)30-22-10-13-28-14-11-22)29-12-6-1-2-7-21-39(35,36)32(23-8-4-3-5-9-23)38-20-17-31-15-18-37-19-16-31/h10-11,13-14,23,29H,1-9,12,15-21H2,(H,28,30).
What are the key properties of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide has a molecular weight of 563.72 g/mol, XLogP of 2.62, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide is sourced from PubChem (CID 44556353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).