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

C23H34N4O4S — CID 44555937

IUPACN-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)NCCC2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C23H34N4O4S/c28-22-20(21(23(22)29)27-19-11-14-24-15-12-19)25-13-6-1-2-7-17-32(30,31)26-16-10-18-8-4-3-5-9-18/h11-12,14-15,18,25-26H,1-10,13,16-17H2,(H,24,27)
InChIKeyQXFQTKHFORPSNA-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.28
Rot. Bonds14

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

N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide (PubChem CID 44555937) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
PubChem CID44555937
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)NCCC2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C23H34N4O4S/c28-22-20(21(23(22)29)27-19-11-14-24-15-12-19)25-13-6-1-2-7-17-32(30,31)26-16-10-18-8-4-3-5-9-18/h11-12,14-15,18,25-26H,1-10,13,16-17H2,(H,24,27)
InChIKeyQXFQTKHFORPSNA-UHFFFAOYSA-N
XLogP3.28
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.28
H-Bond Donors ≤ 53
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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Related Compounds

3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
CID 44556353
3-[(4-Methylphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205762
3-[(1-Methyl-1-phenylethyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25207519
3-(1-Cyclohexylethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49830740
3-(1-Phenylethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49830741
3-[(2-Fluorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 49830582
3-(Benzylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205757
3-{Methyl[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25206065
3-{[(1R)-1-Cyclohexylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25207355
3-[Methyl(pyridin-4-yl)amino]-4-{[(1R)-1-phenylethyl]amino}cyclobut-3-ene-1,2-dione
CID 25207516
3-{[(1S)-1-Phenylethyl]amino}-4-(pyridin-4-ylamino)-cyclobut-3-ene-1,2-dione
CID 44574873

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
The IUPAC name of N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide (CID 44555937) is N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide.
What is the SMILES notation for N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
The canonical SMILES for N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide is O=c1c(NCCCCCCS(=O)(=O)NCCC2CCCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
The InChIKey is QXFQTKHFORPSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S/c28-22-20(21(23(22)29)27-19-11-14-24-15-12-19)25-13-6-1-2-7-17-32(30,31)26-16-10-18-8-4-3-5-9-18/h11-12,14-15,18,25-26H,1-10,13,16-17H2,(H,24,27).
What are the key properties of N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide has a molecular weight of 462.62 g/mol, XLogP of 3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide is sourced from PubChem (CID 44555937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).