2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid

C13H10ClN3O9S2 — CID 21425904

IUPAC2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(=O)(=O)O
InChIInChI=1S/C13H10ClN3O9S2/c14-7-2-1-6(3-10(7)17(19)20)13(18)16-9-5-11(27(21,22)23)8(15)4-12(9)28(24,25)26/h1-5H,15H2,(H,16,18)(H,21,22,23)(H,24,25,26)
InChIKeyCFPZKSHOXZZQBV-UHFFFAOYSA-N
MW451.82 g/mol
LogP1.58
Rot. Bonds5

About 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid

2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid (PubChem CID 21425904) has the molecular formula C13H10ClN3O9S2 and a molecular weight of 451.82 g/mol. Its IUPAC name is 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
PubChem CID21425904
Molecular FormulaC13H10ClN3O9S2
Molecular Weight451.82 g/mol
Exact Mass450.95
IUPAC Name2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
SMILESNc1cc(S(=O)(=O)O)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(=O)(=O)O
InChIInChI=1S/C13H10ClN3O9S2/c14-7-2-1-6(3-10(7)17(19)20)13(18)16-9-5-11(27(21,22)23)8(15)4-12(9)28(24,25)26/h1-5H,15H2,(H,16,18)(H,21,22,23)(H,24,25,26)
InChIKeyCFPZKSHOXZZQBV-UHFFFAOYSA-N
XLogP1.58
TPSA207.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(4-nitrobenzoyl)amino]benzene-1,4-disulfonic acid
CID 23336095
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-(2-methyl-5-sulfamoylphenyl)-3-nitrobenzamide
CID 4547924
4-amino-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 60629488
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-amino-N-(3-chloro-2-fluorophenyl)-3-nitrobenzamide
CID 60628960
4-chloro-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 60549546
3-chloro-N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 103221361
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 45345771

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid (CID 21425904) is 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid is Nc1cc(S(=O)(=O)O)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
The InChIKey is CFPZKSHOXZZQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O9S2/c14-7-2-1-6(3-10(7)17(19)20)13(18)16-9-5-11(27(21,22)23)8(15)4-12(9)28(24,25)26/h1-5H,15H2,(H,16,18)(H,21,22,23)(H,24,25,26).
What are the key properties of 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid?
2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid has a molecular weight of 451.82 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-chloro-3-nitrobenzoyl)amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 21425904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).