8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid

C25H23N3O12S4 — CID 23332438

IUPAC8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2C)cc1N
InChIInChI=1S/C25H23N3O12S4/c1-13-3-5-15(9-19(13)26)25(29)27-21-11-16(6-4-14(21)2)41(30,31)28-20-7-8-22(43(35,36)37)18-10-17(42(32,33)34)12-23(24(18)20)44(38,39)40/h3-12,28H,26H2,1-2H3,(H,27,29)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyVIWFVCGXKBYVPO-UHFFFAOYSA-N
MW685.74 g/mol
LogP2.83
Rot. Bonds8

About 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid

8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid (PubChem CID 23332438) has the molecular formula C25H23N3O12S4 and a molecular weight of 685.74 g/mol. Its IUPAC name is 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
PubChem CID23332438
Molecular FormulaC25H23N3O12S4
Molecular Weight685.74 g/mol
Exact Mass685.02
IUPAC Name8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2C)cc1N
InChIInChI=1S/C25H23N3O12S4/c1-13-3-5-15(9-19(13)26)25(29)27-21-11-16(6-4-14(21)2)41(30,31)28-20-7-8-22(43(35,36)37)18-10-17(42(32,33)34)12-23(24(18)20)44(38,39)40/h3-12,28H,26H2,1-2H3,(H,27,29)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKeyVIWFVCGXKBYVPO-UHFFFAOYSA-N
XLogP2.83
TPSA264.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335188
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
8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 11498149
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240
8-[[4-methyl-3-[[3-[3-[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopropyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 58241245
(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 45101500
CID 131850944
CID 131850944
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The IUPAC name of 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid (CID 23332438) is 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid is Cc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)ccc2C)cc1N.
What is the InChIKey of 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
The InChIKey is VIWFVCGXKBYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O12S4/c1-13-3-5-15(9-19(13)26)25(29)27-21-11-16(6-4-14(21)2)41(30,31)28-20-7-8-22(43(35,36)37)18-10-17(42(32,33)34)12-23(24(18)20)44(38,39)40/h3-12,28H,26H2,1-2H3,(H,27,29)(H,32,33,34)(H,35,36,37)(H,38,39,40).
What are the key properties of 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid?
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 685.74 g/mol, XLogP of 2.83, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 23332438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).