2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid

C15H15BrN2O6S2 — CID 88742251

IUPAC2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid
SMILESNc1ccc(NC(=O)CC(Br)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H15BrN2O6S2/c16-14(25(20,21)11-4-2-1-3-5-11)9-15(19)18-10-6-7-12(17)13(8-10)26(22,23)24/h1-8,14H,9,17H2,(H,18,19)(H,22,23,24)
InChIKeyAJNVVBBYWQTHCI-UHFFFAOYSA-N
MW463.33 g/mol
LogP2.04
Rot. Bonds6

About 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid

2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid (PubChem CID 88742251) has the molecular formula C15H15BrN2O6S2 and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid
PubChem CID88742251
Molecular FormulaC15H15BrN2O6S2
Molecular Weight463.33 g/mol
Exact Mass461.96
IUPAC Name2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid
SMILESNc1ccc(NC(=O)CC(Br)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C15H15BrN2O6S2/c16-14(25(20,21)11-4-2-1-3-5-11)9-15(19)18-10-6-7-12(17)13(8-10)26(22,23)24/h1-8,14H,9,17H2,(H,18,19)(H,22,23,24)
InChIKeyAJNVVBBYWQTHCI-UHFFFAOYSA-N
XLogP2.04
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(hydroxyamino)benzenesulfonic acid
CID 89039336
5-[(4-acetylbenzoyl)amino]-2-aminobenzenesulfonic acid
CID 118861935
N-(4-amino-3-propan-2-ylsulfonylphenyl)acetamide
CID 155291867
N-(3-amino-4-fluorophenyl)-2-(benzenesulfonyl)acetamide
CID 43444152
N-(3-amino-4-chlorophenyl)-3,3-diphenylpropanamide
CID 28866941
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine
CID 122402381
5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid
CID 118797866
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55365933
N-(3-aminophenyl)-2-hydroxyacetamide;2,4-diaminobenzenesulfonic acid
CID 19831477
N-(4-aminophenyl)-2-(benzenesulfonyl)acetamide
CID 43444150
(3S)-3-acetamido-N-(4-methyl-3-sulfamoylphenyl)-3-phenylpropanamide
CID 9141020

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid (CID 88742251) is 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid is Nc1ccc(NC(=O)CC(Br)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid?
The InChIKey is AJNVVBBYWQTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O6S2/c16-14(25(20,21)11-4-2-1-3-5-11)9-15(19)18-10-6-7-12(17)13(8-10)26(22,23)24/h1-8,14H,9,17H2,(H,18,19)(H,22,23,24).
What are the key properties of 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid?
2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid has a molecular weight of 463.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 88742251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).