[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate

C21H21N5O8PS2- — CID 140648941

IUPAC[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
SMILES[N-]=[N+]=Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c1
InChIInChI=1S/C21H22N5O8PS2/c22-24-23-15-3-8-19(34-20(27)2-1-11-32-26(29)30)18(14-15)21(28)33-16-4-6-17(7-5-16)35(36,37)25-9-12-31-13-10-25/h3-8,14H,1-2,9-13H2,(H,36,37)/p-1
InChIKeyBPQNNODNKZBILH-UHFFFAOYSA-M
MW566.53 g/mol
LogP3.56
Rot. Bonds11

About [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate

[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate (PubChem CID 140648941) has the molecular formula C21H21N5O8PS2- and a molecular weight of 566.53 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate.

Molecular Properties

Compound Name[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
PubChem CID140648941
Molecular FormulaC21H21N5O8PS2-
Molecular Weight566.53 g/mol
Exact Mass566.06
IUPAC Name[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
SMILES[N-]=[N+]=Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c1
InChIInChI=1S/C21H22N5O8PS2/c22-24-23-15-3-8-19(34-20(27)2-1-11-32-26(29)30)18(14-15)21(28)33-16-4-6-17(7-5-16)35(36,37)25-9-12-31-13-10-25/h3-8,14H,1-2,9-13H2,(H,36,37)/p-1
InChIKeyBPQNNODNKZBILH-UHFFFAOYSA-M
XLogP3.56
TPSA166.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-acetamido-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323404
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]oxy-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323676
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 5-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 90323399
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-5-ethylbenzoate
CID 158992935
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-chloro-2-(4-nitrooxybutanoyloxy)benzoate
CID 122190296
(4-carbamothioylphenyl) 4-amino-2-(3,4-dinitrooxybutanoyloxy)benzoate;(4-carbamothioylphenyl) 5-(2-amino-2-oxoethyl)-2-(3,4-dinitrooxybutanoyloxy)benzoate;methane;morpholin-4-ium;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 2-(3,4-dinitrooxybutanoyloxy)-4-(4-nitrooxybutanoylamino)benzoate;[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-(4-methyl-5-nitrooxy-2-oxopentyl)-2-(3-nitrooxypentanoyloxy)benzoate;piperidine
CID 158273100
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-(dimethylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323488
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-5-(2-oxohexyl)benzoate
CID 158156431
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 5-[(4-fluorophenyl)carbamoylamino]-2-(4-nitrooxybutanoyloxy)benzoate
CID 127053234
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-amino-2-(4-nitrooxybutanoyloxy)benzoate
CID 90323304
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362

Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate?
The IUPAC name of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate (CID 140648941) is [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate.
What is the SMILES notation for [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate?
The canonical SMILES for [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate is [N-]=[N+]=Nc1ccc(OC(=O)CCCO[N+](=O)[O-])c(C(=O)Oc2ccc(P(=S)([S-])N3CCOCC3)cc2)c1.
What is the InChIKey of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate?
The InChIKey is BPQNNODNKZBILH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N5O8PS2/c22-24-23-15-3-8-19(34-20(27)2-1-11-32-26(29)30)18(14-15)21(28)33-16-4-6-17(7-5-16)35(36,37)25-9-12-31-13-10-25/h3-8,14H,1-2,9-13H2,(H,36,37)/p-1.
What are the key properties of [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate?
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate has a molecular weight of 566.53 g/mol, XLogP of 3.56, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate is sourced from PubChem (CID 140648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).