1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene

C19H31N2O8PS — CID 161132903

IUPAC1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene
SMILESO=C(CCCc1ccc(NS(=O)O)cc1)CCC(=O)NCCCCCCOP(=O)(O)O
InChIInChI=1S/C19H31N2O8PS/c22-18(7-5-6-16-8-10-17(11-9-16)21-31(27)28)12-13-19(23)20-14-3-1-2-4-15-29-30(24,25)26/h8-11,21H,1-7,12-15H2,(H,20,23)(H,27,28)(H2,24,25,26)
InChIKeyAHXYTBRKSLPPSK-UHFFFAOYSA-N
MW478.50 g/mol
LogP2.69
Rot. Bonds17

About 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene

1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene (PubChem CID 161132903) has the molecular formula C19H31N2O8PS and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene
PubChem CID161132903
Molecular FormulaC19H31N2O8PS
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene
SMILESO=C(CCCc1ccc(NS(=O)O)cc1)CCC(=O)NCCCCCCOP(=O)(O)O
InChIInChI=1S/C19H31N2O8PS/c22-18(7-5-6-16-8-10-17(11-9-16)21-31(27)28)12-13-19(23)20-14-3-1-2-4-15-29-30(24,25)26/h8-11,21H,1-7,12-15H2,(H,20,23)(H,27,28)(H2,24,25,26)
InChIKeyAHXYTBRKSLPPSK-UHFFFAOYSA-N
XLogP2.69
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[2-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]amino]ethyl]-4-(sulfinatoamino)benzene
CID 155784328
6-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]hexyl dihydrogen phosphate
CID 101203083
39-phosphonooxynonatriacontylcarbamodithioic acid
CID 87685313
30-phosphonooxytriacontylcarbamodithioic acid
CID 87684317
34-phosphonooxytetratriacontylcarbamodithioic acid
CID 87684579
15-phosphonooxypentadecylcarbamodithioic acid
CID 87683524
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
12-phenyldodecyl dihydrogen phosphate
CID 70388670
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-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene?
The IUPAC name of 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene (CID 161132903) is 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene.
What is the SMILES notation for 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene?
The canonical SMILES for 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene is O=C(CCCc1ccc(NS(=O)O)cc1)CCC(=O)NCCCCCCOP(=O)(O)O.
What is the InChIKey of 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene?
The InChIKey is AHXYTBRKSLPPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O8PS/c22-18(7-5-6-16-8-10-17(11-9-16)21-31(27)28)12-13-19(23)20-14-3-1-2-4-15-29-30(24,25)26/h8-11,21H,1-7,12-15H2,(H,20,23)(H,27,28)(H2,24,25,26).
What are the key properties of 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene?
1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene has a molecular weight of 478.50 g/mol, XLogP of 2.69, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dioxo-7-(6-phosphonooxyhexylamino)heptyl]-4-(sulfinoamino)benzene is sourced from PubChem (CID 161132903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).