N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide

C18H13Cl2N3O6S2 — CID 22202678

IUPACN-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C18H13Cl2N3O6S2/c19-17-9-6-13(10-18(17)20)22-30(26,27)15-7-4-12(5-8-15)21-31(28,29)16-3-1-2-14(11-16)23(24)25/h1-11,21-22H
InChIKeyONMIXZAAAKVSCC-UHFFFAOYSA-N
MW502.36 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide

N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 22202678) has the molecular formula C18H13Cl2N3O6S2 and a molecular weight of 502.36 g/mol. Its IUPAC name is N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID22202678
Molecular FormulaC18H13Cl2N3O6S2
Molecular Weight502.36 g/mol
Exact Mass500.96
IUPAC NameN-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C18H13Cl2N3O6S2/c19-17-9-6-13(10-18(17)20)22-30(26,27)15-7-4-12(5-8-15)21-31(28,29)16-3-1-2-14(11-16)23(24)25/h1-11,21-22H
InChIKeyONMIXZAAAKVSCC-UHFFFAOYSA-N
XLogP4.50
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-(2-methyl-4-pyridinyl)-3-nitrobenzenesulfonamide
CID 110756916
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide (CID 22202678) is N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is ONMIXZAAAKVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O6S2/c19-17-9-6-13(10-18(17)20)22-30(26,27)15-7-4-12(5-8-15)21-31(28,29)16-3-1-2-14(11-16)23(24)25/h1-11,21-22H.
What are the key properties of N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide?
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 502.36 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22202678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).