N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide

C20H16ClN3O5S — CID 1320285

IUPACN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16ClN3O5S/c1-13-18(21)6-3-7-19(13)23-30(28,29)17-10-8-15(9-11-17)22-20(25)14-4-2-5-16(12-14)24(26)27/h2-12,23H,1H3,(H,22,25)
InChIKeyCFZOHKQHZUKLIU-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.61
Rot. Bonds6

About N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide (PubChem CID 1320285) has the molecular formula C20H16ClN3O5S and a molecular weight of 445.88 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
PubChem CID1320285
Molecular FormulaC20H16ClN3O5S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H16ClN3O5S/c1-13-18(21)6-3-7-19(13)23-30(28,29)17-10-8-15(9-11-17)22-20(25)14-4-2-5-16(12-14)24(26)27/h2-12,23H,1H3,(H,22,25)
InChIKeyCFZOHKQHZUKLIU-UHFFFAOYSA-N
XLogP4.61
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.61
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 N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide (CID 1320285) is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is CFZOHKQHZUKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S/c1-13-18(21)6-3-7-19(13)23-30(28,29)17-10-8-15(9-11-17)22-20(25)14-4-2-5-16(12-14)24(26)27/h2-12,23H,1H3,(H,22,25).
What are the key properties of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide?
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 445.88 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1320285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).