2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

C18H19N5O6S2 — CID 23096049

IUPAC2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C18H19N5O6S2/c19-31(27,28)14-4-1-12(2-5-14)20-18(30)21-17(24)15-11-13(23(25)26)3-6-16(15)22-7-9-29-10-8-22/h1-6,11H,7-10H2,(H2,19,27,28)(H2,20,21,24,30)
InChIKeyZIQHFMXOOMCZPZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.21
Rot. Bonds5

About 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 23096049) has the molecular formula C18H19N5O6S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID23096049
Molecular FormulaC18H19N5O6S2
Molecular Weight465.51 g/mol
Exact Mass465.08
IUPAC Name2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C18H19N5O6S2/c19-31(27,28)14-4-1-12(2-5-14)20-18(30)21-17(24)15-11-13(23(25)26)3-6-16(15)22-7-9-29-10-8-22/h1-6,11H,7-10H2,(H2,19,27,28)(H2,20,21,24,30)
InChIKeyZIQHFMXOOMCZPZ-UHFFFAOYSA-N
XLogP1.21
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 22780956
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
4-[(5-nitro-2-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 28688268
2-morpholin-4-yl-5-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 21170917
methyl 4-morpholin-4-yl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoate
CID 17336538
2-methyl-3-[(2-morpholin-4-yl-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688347
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23097995
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168552
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17334703
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 21168545

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 23096049) is 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is ZIQHFMXOOMCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6S2/c19-31(27,28)14-4-1-12(2-5-14)20-18(30)21-17(24)15-11-13(23(25)26)3-6-16(15)22-7-9-29-10-8-22/h1-6,11H,7-10H2,(H2,19,27,28)(H2,20,21,24,30).
What are the key properties of 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 465.51 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-nitro-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 23096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).