2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid

C19H15N3O6S — CID 54444291

IUPAC2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESNc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O6S/c20-13-7-5-12(6-8-13)15-10-9-14(11-18(15)22(25)26)29(27,28)21-17-4-2-1-3-16(17)19(23)24/h1-11,21H,20H2,(H,23,24)
InChIKeyWQJXCQFAHBCGII-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.34
Rot. Bonds6

About 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 54444291) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid
PubChem CID54444291
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid
SMILESNc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O6S/c20-13-7-5-12(6-8-13)15-10-9-14(11-18(15)22(25)26)29(27,28)21-17-4-2-1-3-16(17)19(23)24/h1-11,21H,20H2,(H,23,24)
InChIKeyWQJXCQFAHBCGII-UHFFFAOYSA-N
XLogP3.34
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
2-[[3-[(2-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
CID 4830628
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
2-[[3-nitro-4-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
CID 4311350
3-nitro-4-phenylaniline
CID 19386766
2-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6140567
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
2-[[3-(2-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 162219143
2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4854177
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid (CID 54444291) is 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid is Nc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid?
The InChIKey is WQJXCQFAHBCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c20-13-7-5-12(6-8-13)15-10-9-14(11-18(15)22(25)26)29(27,28)21-17-4-2-1-3-16(17)19(23)24/h1-11,21H,20H2,(H,23,24).
What are the key properties of 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid?
2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 413.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 54444291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).