N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide

C23H20ClN5O8S — CID 25042551

IUPACN-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClN5O8S/c24-18-3-1-2-4-19(18)26-38(35,36)17-7-5-16(6-8-17)25-23(30)15-13-20(28(31)32)22(21(14-15)29(33)34)27-9-11-37-12-10-27/h1-8,13-14,26H,9-12H2,(H,25,30)
InChIKeyYXISOKJPJAFJNG-UHFFFAOYSA-N
MW561.96 g/mol
LogP4.05
Rot. Bonds8

About N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide

N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide (PubChem CID 25042551) has the molecular formula C23H20ClN5O8S and a molecular weight of 561.96 g/mol. Its IUPAC name is N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide
PubChem CID25042551
Molecular FormulaC23H20ClN5O8S
Molecular Weight561.96 g/mol
Exact Mass561.07
IUPAC NameN-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H20ClN5O8S/c24-18-3-1-2-4-19(18)26-38(35,36)17-7-5-16(6-8-17)25-23(30)15-13-20(28(31)32)22(21(14-15)29(33)34)27-9-11-37-12-10-27/h1-8,13-14,26H,9-12H2,(H,25,30)
InChIKeyYXISOKJPJAFJNG-UHFFFAOYSA-N
XLogP4.05
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(morpholin-4-ylmethyl)benzamide
CID 92646826
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 4206577
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
4-[(2-fluorophenyl)sulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 4785273
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
3-[(2-chlorophenyl)sulfamoyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265874
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
3-(azepan-1-ylsulfonyl)-4-chloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]benzamide
CID 4691182
N-[5-[(2-methoxyphenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4092833
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]pyrrolidine-1-carboxamide
CID 7376470

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide?
The IUPAC name of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide (CID 25042551) is N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide?
The InChIKey is YXISOKJPJAFJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O8S/c24-18-3-1-2-4-19(18)26-38(35,36)17-7-5-16(6-8-17)25-23(30)15-13-20(28(31)32)22(21(14-15)29(33)34)27-9-11-37-12-10-27/h1-8,13-14,26H,9-12H2,(H,25,30).
What are the key properties of N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide?
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide has a molecular weight of 561.96 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-morpholin-4-yl-3,5-dinitrobenzamide is sourced from PubChem (CID 25042551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).