5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

C25H19N3O7S — CID 141031696

IUPAC5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19N3O7S/c1-15-8-9-18(14-23(15)28(31)32)24(29)26-19-6-2-5-17(12-19)25(30)27-22-7-3-4-16-13-20(36(33,34)35)10-11-21(16)22/h2-14H,1H3,(H,26,29)(H,27,30)(H,33,34,35)
InChIKeyOSRLXPSXUWCOPT-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.81
Rot. Bonds6

About 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid

5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 141031696) has the molecular formula C25H19N3O7S and a molecular weight of 505.51 g/mol. Its IUPAC name is 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID141031696
Molecular FormulaC25H19N3O7S
Molecular Weight505.51 g/mol
Exact Mass505.09
IUPAC Name5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)ccc34)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H19N3O7S/c1-15-8-9-18(14-23(15)28(31)32)24(29)26-19-6-2-5-17(12-19)25(30)27-22-7-3-4-16-13-20(36(33,34)35)10-11-21(16)22/h2-14H,1H3,(H,26,29)(H,27,30)(H,33,34,35)
InChIKeyOSRLXPSXUWCOPT-UHFFFAOYSA-N
XLogP4.81
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
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

5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
5-[[3-(naphthalene-2-carbonylamino)-5-(naphthalen-1-ylcarbamoyl)benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031705
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
CID 126154265
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid (CID 141031696) is 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)ccc34)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is OSRLXPSXUWCOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7S/c1-15-8-9-18(14-23(15)28(31)32)24(29)26-19-6-2-5-17(12-19)25(30)27-22-7-3-4-16-13-20(36(33,34)35)10-11-21(16)22/h2-14H,1H3,(H,26,29)(H,27,30)(H,33,34,35).
What are the key properties of 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid?
5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 505.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-methyl-3-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 141031696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).