2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane

C15H22N4O5S — CID 144898588

IUPAC2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
SMILESCC.Nc1ccc(N)c(C(=O)O)c1.Nc1ccc(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H8N2O2.C6H8N2O3S.C2H6/c8-4-1-2-6(9)5(3-4)7(10)11;7-4-1-2-5(8)6(3-4)12(9,10)11;1-2/h1-3H,8-9H2,(H,10,11);1-3H,7-8H2,(H,9,10,11);1-2H3
InChIKeyDGPPMHJSJJYABC-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.67
Rot. Bonds2

About 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane

2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane (PubChem CID 144898588) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane.

Molecular Properties

Compound Name2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
PubChem CID144898588
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Name2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
SMILESCC.Nc1ccc(N)c(C(=O)O)c1.Nc1ccc(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H8N2O2.C6H8N2O3S.C2H6/c8-4-1-2-6(9)5(3-4)7(10)11;7-4-1-2-5(8)6(3-4)12(9,10)11;1-2/h1-3H,8-9H2,(H,10,11);1-3H,7-8H2,(H,9,10,11);1-2H3
InChIKeyDGPPMHJSJJYABC-UHFFFAOYSA-N
XLogP1.67
TPSA195.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

2,5-diamino-4-sulfobenzoic acid
CID 22399010
4-amino-2-(2-bromoacetyl)benzenesulfonic acid
CID 21152115
5-amino-2-hydroxy-3-sulfobenzoic acid;azane
CID 88831119
4-amino-2-methoxy-5-sulfobenzoic acid
CID 88698300
2-amino-5-tert-butylsulfonylbenzoic acid
CID 102742057
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
2-amino-5-[2-(4-amino-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 23755
CID 175222790
CID 175222790
2-[5-amino-2-(4-amino-3-sulfoanilino)phenyl]sulfonylacetic acid
CID 21285176
2-amino-5-iodobenzenesulfonic acid
CID 11087848

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane?
The IUPAC name of 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane (CID 144898588) is 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane.
What is the SMILES notation for 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane?
The canonical SMILES for 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane is CC.Nc1ccc(N)c(C(=O)O)c1.Nc1ccc(N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane?
The InChIKey is DGPPMHJSJJYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C6H8N2O3S.C2H6/c8-4-1-2-6(9)5(3-4)7(10)11;7-4-1-2-5(8)6(3-4)12(9,10)11;1-2/h1-3H,8-9H2,(H,10,11);1-3H,7-8H2,(H,9,10,11);1-2H3.
What are the key properties of 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane?
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane has a molecular weight of 370.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane is sourced from PubChem (CID 144898588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).