4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid

C14H12N2O6S — CID 3019589

IUPAC4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O6S/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22/h2-8H,1H3,(H,15,17)(H,20,21,22)
InChIKeyRLVVHEISMLHVND-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.40
Rot. Bonds4

About 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid

4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid (PubChem CID 3019589) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
PubChem CID3019589
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O6S/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22/h2-8H,1H3,(H,15,17)(H,20,21,22)
InChIKeyRLVVHEISMLHVND-UHFFFAOYSA-N
XLogP2.40
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.40
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-methyl-3-nitrobenzamide
CID 25435478
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031696
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid (CID 3019589) is 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid?
The InChIKey is RLVVHEISMLHVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22/h2-8H,1H3,(H,15,17)(H,20,21,22).
What are the key properties of 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid?
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid has a molecular weight of 336.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 3019589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).