3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid

C13H10N4O8S — CID 2834850

IUPAC3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
SMILESNS(=O)(=O)c1ccc(Nc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O8S/c14-26(24,25)9-3-1-7(2-4-9)15-12-10(13(18)19)5-8(16(20)21)6-11(12)17(22)23/h1-6,15H,(H,18,19)(H2,14,24,25)
InChIKeySNXXEJBBMYDTGV-UHFFFAOYSA-N
MW382.31 g/mol
LogP1.59
Rot. Bonds6

About 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid

3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid (PubChem CID 2834850) has the molecular formula C13H10N4O8S and a molecular weight of 382.31 g/mol. Its IUPAC name is 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid.

Molecular Properties

Compound Name3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
PubChem CID2834850
Molecular FormulaC13H10N4O8S
Molecular Weight382.31 g/mol
Exact Mass382.02
IUPAC Name3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
SMILESNS(=O)(=O)c1ccc(Nc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O8S/c14-26(24,25)9-3-1-7(2-4-9)15-12-10(13(18)19)5-8(16(20)21)6-11(12)17(22)23/h1-6,15H,(H,18,19)(H2,14,24,25)
InChIKeySNXXEJBBMYDTGV-UHFFFAOYSA-N
XLogP1.59
TPSA195.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3,5-dinitro-2-(4-sulfamoylanilino)benzamide
CID 3918311
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-chloro-2-(4-chloroanilino)-5-nitrobenzoic acid
CID 107189886
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
2-chloro-5-(4-sulfamoylanilino)benzoic acid
CID 60860550
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline
CID 21440771
2-[2,6-difluoro-4-(trifluoromethoxy)anilino]-3,5-dinitrobenzoic acid
CID 20554520

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid?
The IUPAC name of 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid (CID 2834850) is 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid.
What is the SMILES notation for 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid?
The canonical SMILES for 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid is NS(=O)(=O)c1ccc(Nc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid?
The InChIKey is SNXXEJBBMYDTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O8S/c14-26(24,25)9-3-1-7(2-4-9)15-12-10(13(18)19)5-8(16(20)21)6-11(12)17(22)23/h1-6,15H,(H,18,19)(H2,14,24,25).
What are the key properties of 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid?
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid has a molecular weight of 382.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid is sourced from PubChem (CID 2834850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).