[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate

C22H26N3O9PS — CID 144534370

IUPAC[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate
SMILESCOSP(c1ccc(OC(=O)c2ccc(NC(=O)CCCO[N+](=O)[O-])cc2O)cc1)N1CCOCC1
InChIInChI=1S/C22H26N3O9PS/c1-31-36-35(24-10-13-32-14-11-24)18-7-5-17(6-8-18)34-22(28)19-9-4-16(15-20(19)26)23-21(27)3-2-12-33-25(29)30/h4-9,15,26H,2-3,10-14H2,1H3,(H,23,27)
InChIKeyZJTPSGZKQVYWDL-UHFFFAOYSA-N
MW539.50 g/mol
LogP3.10
Rot. Bonds12

About [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate

[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate (PubChem CID 144534370) has the molecular formula C22H26N3O9PS and a molecular weight of 539.50 g/mol. Its IUPAC name is [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate.

Molecular Properties

Compound Name[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate
PubChem CID144534370
Molecular FormulaC22H26N3O9PS
Molecular Weight539.50 g/mol
Exact Mass539.11
IUPAC Name[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate
SMILESCOSP(c1ccc(OC(=O)c2ccc(NC(=O)CCCO[N+](=O)[O-])cc2O)cc1)N1CCOCC1
InChIInChI=1S/C22H26N3O9PS/c1-31-36-35(24-10-13-32-14-11-24)18-7-5-17(6-8-18)34-22(28)19-9-4-16(15-20(19)26)23-21(27)3-2-12-33-25(29)30/h4-9,15,26H,2-3,10-14H2,1H3,(H,23,27)
InChIKeyZJTPSGZKQVYWDL-UHFFFAOYSA-N
XLogP3.10
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546
(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
CID 90323436
[4-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-acetamido-2-(3,4-dinitrooxybutanoyloxy)benzoate
CID 140648945
N-[4-chloro-3-(morpholin-4-ylmethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
CID 100651350
propyl 2-morpholin-4-yl-5-(pentanoylamino)benzoate
CID 7328805
phenyl 2-hydroxy-4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 1185799
(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-[morpholin-4-yl(sulfido)phosphinothioyl]phenyl] 5-azido-2-(4-nitrooxybutanoyloxy)benzoate
CID 140648941
2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
CID 59448732
methyl 4-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 83300739

Frequently Asked Questions

What is the IUPAC name of [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate?
The IUPAC name of [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate (CID 144534370) is [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate.
What is the SMILES notation for [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate?
The canonical SMILES for [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate is COSP(c1ccc(OC(=O)c2ccc(NC(=O)CCCO[N+](=O)[O-])cc2O)cc1)N1CCOCC1.
What is the InChIKey of [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate?
The InChIKey is ZJTPSGZKQVYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N3O9PS/c1-31-36-35(24-10-13-32-14-11-24)18-7-5-17(6-8-18)34-22(28)19-9-4-16(15-20(19)26)23-21(27)3-2-12-33-25(29)30/h4-9,15,26H,2-3,10-14H2,1H3,(H,23,27).
What are the key properties of [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate?
[4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate has a molecular weight of 539.50 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methoxysulfanyl(morpholin-4-yl)phosphanyl]phenyl] 2-hydroxy-4-(4-nitrooxybutanoylamino)benzoate is sourced from PubChem (CID 144534370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).