4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide

C21H18ClN3O5S — CID 1333327

IUPAC4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(2)20(13)24-31(29,30)17-9-7-16(8-10-17)23-21(26)15-6-11-18(22)19(12-15)25(27)28/h3-12,24H,1-2H3,(H,23,26)
InChIKeyFYVREVGMPQTGQB-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.92
Rot. Bonds6

About 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide

4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide (PubChem CID 1333327) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
PubChem CID1333327
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(2)20(13)24-31(29,30)17-9-7-16(8-10-17)23-21(26)15-6-11-18(22)19(12-15)25(27)28/h3-12,24H,1-2H3,(H,23,26)
InChIKeyFYVREVGMPQTGQB-UHFFFAOYSA-N
XLogP4.92
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide (CID 1333327) is 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is FYVREVGMPQTGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-13-4-3-5-14(2)20(13)24-31(29,30)17-9-7-16(8-10-17)23-21(26)15-6-11-18(22)19(12-15)25(27)28/h3-12,24H,1-2H3,(H,23,26).
What are the key properties of 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 459.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1333327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).