8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid

C17H12N2O12S3 — CID 23335920

IUPAC8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O12S3/c20-17(9-1-3-11(4-2-9)19(21)22)18-14-7-12(32(23,24)25)5-10-6-13(33(26,27)28)8-15(16(10)14)34(29,30)31/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyNUGWXIAMXHZNOH-UHFFFAOYSA-N
MW532.49 g/mol
LogP1.74
Rot. Bonds6

About 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid

8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid (PubChem CID 23335920) has the molecular formula C17H12N2O12S3 and a molecular weight of 532.49 g/mol. Its IUPAC name is 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
PubChem CID23335920
Molecular FormulaC17H12N2O12S3
Molecular Weight532.49 g/mol
Exact Mass531.96
IUPAC Name8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O12S3/c20-17(9-1-3-11(4-2-9)19(21)22)18-14-7-12(32(23,24)25)5-10-6-13(33(26,27)28)8-15(16(10)14)34(29,30)31/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31)
InChIKeyNUGWXIAMXHZNOH-UHFFFAOYSA-N
XLogP1.74
TPSA235.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

CID 173449567
CID 173449567
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
CID 23336095
8-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348368
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
6-hydroxy-3-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348315
4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid
CID 136775318
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
8-[(5-nitro-2-sulfobenzoyl)amino]naphthalene-1,4,6-trisulfonic acid
CID 54062836
5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709
CID 86736206
CID 86736206
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030

Frequently Asked Questions

What is the IUPAC name of 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid (CID 23335920) is 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid is O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is NUGWXIAMXHZNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O12S3/c20-17(9-1-3-11(4-2-9)19(21)22)18-14-7-12(32(23,24)25)5-10-6-13(33(26,27)28)8-15(16(10)14)34(29,30)31/h1-8H,(H,18,20)(H,23,24,25)(H,26,27,28)(H,29,30,31).
What are the key properties of 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid?
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 532.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 23335920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).