sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate

C14H11N2NaO6S — CID 3019588

IUPACsodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C14H12N2O6S.Na/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);/q;+1/p-1
InChIKeyYLDIMJOASVRWAO-UHFFFAOYSA-M
MW358.31 g/mol
LogP-0.94
Rot. Bonds4

About sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate

sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate (PubChem CID 3019588) has the molecular formula C14H11N2NaO6S and a molecular weight of 358.31 g/mol. Its IUPAC name is sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
PubChem CID3019588
Molecular FormulaC14H11N2NaO6S
Molecular Weight358.31 g/mol
Exact Mass358.02
IUPAC Namesodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C14H12N2O6S.Na/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);/q;+1/p-1
InChIKeyYLDIMJOASVRWAO-UHFFFAOYSA-M
XLogP-0.94
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
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-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-methyl-3-nitrobenzamide
CID 25435478
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate?
The IUPAC name of sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate (CID 3019588) is sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate?
The InChIKey is YLDIMJOASVRWAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O6S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate?
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate has a molecular weight of 358.31 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate is sourced from PubChem (CID 3019588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).