[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate

C31H34N5O9PS3 — CID 129287050

IUPAC[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate
SMILESCCC(COc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(P(=S)(S)N2CCOCC2)cc1)O[N+](=O)[O-]
InChIInChI=1S/C31H34N5O9PS3/c1-3-24(45-36(38)39)20-43-30-19-22(29-18-21(2)33-35(29)23-5-11-27(12-6-23)49(32,40)41)4-13-28(30)31(37)44-25-7-9-26(10-8-25)46(47,48)34-14-16-42-17-15-34/h4-13,18-19,24H,3,14-17,20H2,1-2H3,(H,47,48)(H2,32,40,41)
InChIKeyPKXIVXUDSFGOJM-UHFFFAOYSA-N
MW747.81 g/mol
LogP4.28
Rot. Bonds13

About [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate

[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate (PubChem CID 129287050) has the molecular formula C31H34N5O9PS3 and a molecular weight of 747.81 g/mol. Its IUPAC name is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate
PubChem CID129287050
Molecular FormulaC31H34N5O9PS3
Molecular Weight747.81 g/mol
Exact Mass747.13
IUPAC Name[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate
SMILESCCC(COc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(P(=S)(S)N2CCOCC2)cc1)O[N+](=O)[O-]
InChIInChI=1S/C31H34N5O9PS3/c1-3-24(45-36(38)39)20-43-30-19-22(29-18-21(2)33-35(29)23-5-11-27(12-6-23)49(32,40)41)4-13-28(30)31(37)44-25-7-9-26(10-8-25)46(47,48)34-14-16-42-17-15-34/h4-13,18-19,24H,3,14-17,20H2,1-2H3,(H,47,48)(H2,32,40,41)
InChIKeyPKXIVXUDSFGOJM-UHFFFAOYSA-N
XLogP4.28
TPSA178.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate?
The IUPAC name of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate (CID 129287050) is [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate.
What is the SMILES notation for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate?
The canonical SMILES for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate is CCC(COc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(P(=S)(S)N2CCOCC2)cc1)O[N+](=O)[O-].
What is the InChIKey of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate?
The InChIKey is PKXIVXUDSFGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N5O9PS3/c1-3-24(45-36(38)39)20-43-30-19-22(29-18-21(2)33-35(29)23-5-11-27(12-6-23)49(32,40)41)4-13-28(30)31(37)44-25-7-9-26(10-8-25)46(47,48)34-14-16-42-17-15-34/h4-13,18-19,24H,3,14-17,20H2,1-2H3,(H,47,48)(H2,32,40,41).
What are the key properties of [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate?
[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate has a molecular weight of 747.81 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-(2-nitrooxybutoxy)benzoate is sourced from PubChem (CID 129287050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).