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

C29H38N4O5S — CID 44555889

IUPACN-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)N(Cc2ccccc2)OCC2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C29H38N4O5S/c34-28-26(27(29(28)35)32-25-15-18-30-19-16-25)31-17-9-1-2-10-20-39(36,37)33(21-23-11-5-3-6-12-23)38-22-24-13-7-4-8-14-24/h3,5-6,11-12,15-16,18-19,24,31H,1-2,4,7-10,13-14,17,20-22H2,(H,30,32)
InChIKeyVWTBSHQNRUBPQM-UHFFFAOYSA-N
MW554.71 g/mol
LogP4.74
Rot. Bonds16

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

N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide (PubChem CID 44555889) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
PubChem CID44555889
Molecular FormulaC29H38N4O5S
Molecular Weight554.71 g/mol
Exact Mass554.26
IUPAC NameN-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
SMILESO=c1c(NCCCCCCS(=O)(=O)N(Cc2ccccc2)OCC2CCCCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C29H38N4O5S/c34-28-26(27(29(28)35)32-25-15-18-30-19-16-25)31-17-9-1-2-10-20-39(36,37)33(21-23-11-5-3-6-12-23)38-22-24-13-7-4-8-14-24/h3,5-6,11-12,15-16,18-19,24,31H,1-2,4,7-10,13-14,17,20-22H2,(H,30,32)
InChIKeyVWTBSHQNRUBPQM-UHFFFAOYSA-N
XLogP4.74
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]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

Related Compounds

3-[5-(cyclohexylmethoxymethylsulfonyl)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 159790418
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555937
2-[6-[benzyl(2-cyclohexylethoxy)sulfamoyl]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 143831584
3-[(7-cycloheptyloxy-6-oxoheptyl)amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 149164260
3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
CID 44555596
3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 88876300
3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44556140
1-cyano-2-[6-[cyclohexylmethoxy(2-hydroxyethyl)sulfamoyl]hexyl]-3-pyridin-4-ylguanidine
CID 143831599
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
3-anilino-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 139778461
N-benzyl-N-(cyclohexylmethoxy)-1-phenylmethanamine
CID 162487705

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
The IUPAC name of N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide (CID 44555889) is N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide.
What is the SMILES notation for N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
The canonical SMILES for N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide is O=c1c(NCCCCCCS(=O)(=O)N(Cc2ccccc2)OCC2CCCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
The InChIKey is VWTBSHQNRUBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c34-28-26(27(29(28)35)32-25-15-18-30-19-16-25)31-17-9-1-2-10-20-39(36,37)33(21-23-11-5-3-6-12-23)38-22-24-13-7-4-8-14-24/h3,5-6,11-12,15-16,18-19,24,31H,1-2,4,7-10,13-14,17,20-22H2,(H,30,32).
What are the key properties of N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide?
N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide has a molecular weight of 554.71 g/mol, XLogP of 4.74, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide is sourced from PubChem (CID 44555889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).