N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide

C21H18ClN3O5S — CID 31302777

IUPACN-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O5S/c1-13-6-9-17(23-21(26)18-5-3-4-14(2)20(18)25(27)28)12-19(13)31(29,30)24-16-10-7-15(22)8-11-16/h3-12,24H,1-2H3,(H,23,26)
InChIKeyDGAPIVPEMAITGU-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.92
Rot. Bonds6

About N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide

N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide (PubChem CID 31302777) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide
PubChem CID31302777
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC NameN-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O5S/c1-13-6-9-17(23-21(26)18-5-3-4-14(2)20(18)25(27)28)12-19(13)31(29,30)24-16-10-7-15(22)8-11-16/h3-12,24H,1-2H3,(H,23,26)
InChIKeyDGAPIVPEMAITGU-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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Related Compounds

N-[3-[(2-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide
CID 35933008
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-2-methylbenzamide
CID 26774127
N-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2-nitrobenzamide
CID 38299823
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-5-nitrofuran-2-carboxamide
CID 112789454
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-2,6-difluorobenzamide
CID 36772113
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]-2-methyl-3-nitrobenzamide
CID 26852102
N-(4-bromo-3-fluorophenyl)-3-methyl-2-nitrobenzamide
CID 65430673
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-5-nitrofuran-2-carboxamide
CID 112789500
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-(2,4-dichlorophenyl)-3-methyl-2-nitrobenzamide
CID 5070149

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide (CID 31302777) is N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide is Cc1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide?
The InChIKey is DGAPIVPEMAITGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-13-6-9-17(23-21(26)18-5-3-4-14(2)20(18)25(27)28)12-19(13)31(29,30)24-16-10-7-15(22)8-11-16/h3-12,24H,1-2H3,(H,23,26).
What are the key properties of N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide?
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-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 N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 31302777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).