1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene

C18H31N3O7PS- — CID 155784328

IUPAC1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene
SMILESCOP(=O)(O)OCCCCCCNC(=O)CCNCCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C18H32N3O7PS/c1-27-29(23,24)28-15-5-3-2-4-12-20-18(22)11-14-19-13-10-16-6-8-17(9-7-16)21-30(25)26/h6-9,19,21H,2-5,10-15H2,1H3,(H,20,22)(H,23,24)(H,25,26)/p-1
InChIKeyXLEZUKWWIBDLBJ-UHFFFAOYSA-M
MW464.50 g/mol
LogP1.85
Rot. Bonds17

About 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene

1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene (PubChem CID 155784328) has the molecular formula C18H31N3O7PS- and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene
PubChem CID155784328
Molecular FormulaC18H31N3O7PS-
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene
SMILESCOP(=O)(O)OCCCCCCNC(=O)CCNCCc1ccc(NS(=O)[O-])cc1
InChIInChI=1S/C18H32N3O7PS/c1-27-29(23,24)28-15-5-3-2-4-12-20-18(22)11-14-19-13-10-16-6-8-17(9-7-16)21-30(25)26/h6-9,19,21H,2-5,10-15H2,1H3,(H,20,22)(H,23,24)(H,25,26)/p-1
InChIKeyXLEZUKWWIBDLBJ-UHFFFAOYSA-M
XLogP1.85
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene
CID 161132903
methyl 5-(4-oxopentanoylamino)pentyl hydrogen phosphate
CID 140965700
3-(2-methoxyethylamino)-N-(3-phenylpropyl)propanamide
CID 109015207
methyl 7-[(4-sulfamoylbenzoyl)amino]heptyl hydrogen phosphate
CID 165163701
potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate
CID 162033764
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[6-[3-(3-nitrophenyl)propanoylamino]hexoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 157454557
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate
CID 122548736
N-(2-methoxyethyl)-3-(2-thiophen-3-ylethylamino)propanamide
CID 113409977
1-[7-[6-[hydroxy(oxido)phosphoryl]oxyhexylamino]-4,7-dioxoheptyl]-4-(sulfinatoamino)benzene;1-[6-[hydroxy(oxido)phosphoryl]oxyhexylcarbamoyl]-4-(sulfinatoamino)benzene;6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexyl hydrogen phosphate;bis(6-[[5-oxo-5-[[1-[3-oxo-3-[[5-oxo-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]amino]propoxy]-3-[3-oxo-3-[3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]pentanoyl]amino]hexyl hydrogen phosphate)
CID 161132902
3-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)propanamide
CID 110464572

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene?
The IUPAC name of 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene (CID 155784328) is 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene.
What is the SMILES notation for 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene?
The canonical SMILES for 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene is COP(=O)(O)OCCCCCCNC(=O)CCNCCc1ccc(NS(=O)[O-])cc1.
What is the InChIKey of 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene?
The InChIKey is XLEZUKWWIBDLBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32N3O7PS/c1-27-29(23,24)28-15-5-3-2-4-12-20-18(22)11-14-19-13-10-16-6-8-17(9-7-16)21-30(25)26/h6-9,19,21H,2-5,10-15H2,1H3,(H,20,22)(H,23,24)(H,25,26)/p-1.
What are the key properties of 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene?
1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene has a molecular weight of 464.50 g/mol, XLogP of 1.85, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene is sourced from PubChem (CID 155784328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).