N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide

C22H20N4O5S2 — CID 89096368

IUPACN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3N=O)cc2)cc1
InChIInChI=1S/C22H20N4O5S2/c1-2-31-17-11-7-16(8-12-17)26-33(29,30)18-13-9-15(10-14-18)23-22(32)24-21(27)19-5-3-4-6-20(19)25-28/h3-14,26H,2H2,1H3,(H2,23,24,27,32)
InChIKeyLWZSSFKBYZQUES-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.41
Rot. Bonds8

About N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide (PubChem CID 89096368) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide
PubChem CID89096368
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC NameN-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3N=O)cc2)cc1
InChIInChI=1S/C22H20N4O5S2/c1-2-31-17-11-7-16(8-12-17)26-33(29,30)18-13-9-15(10-14-18)23-22(32)24-21(27)19-5-3-4-6-20(19)25-28/h3-14,26H,2H2,1H3,(H2,23,24,27,32)
InChIKeyLWZSSFKBYZQUES-UHFFFAOYSA-N
XLogP4.41
TPSA125.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
N-[(4-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 882509
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17141560
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-nitrobenzamide
CID 1324756
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
2-iodo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5177255
methyl 2-[[2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 3573663

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide?
The IUPAC name of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide (CID 89096368) is N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide.
What is the SMILES notation for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide?
The canonical SMILES for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3N=O)cc2)cc1.
What is the InChIKey of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide?
The InChIKey is LWZSSFKBYZQUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-2-31-17-11-7-16(8-12-17)26-33(29,30)18-13-9-15(10-14-18)23-22(32)24-21(27)19-5-3-4-6-20(19)25-28/h3-14,26H,2H2,1H3,(H2,23,24,27,32).
What are the key properties of N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide?
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide has a molecular weight of 484.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-nitrosobenzamide is sourced from PubChem (CID 89096368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).