3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid

C10H13BrN2O4S — CID 82801190

IUPAC3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
SMILESCS(=O)(=O)NCCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-18(16,17)13-5-4-12-9-3-2-7(10(14)15)6-8(9)11/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyQDFRYTKCZUWELS-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.11
Rot. Bonds6

About 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid

3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid (PubChem CID 82801190) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
PubChem CID82801190
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
SMILESCS(=O)(=O)NCCNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-18(16,17)13-5-4-12-9-3-2-7(10(14)15)6-8(9)11/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyQDFRYTKCZUWELS-UHFFFAOYSA-N
XLogP1.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
3-bromo-4-[4-(dimethylamino)butylamino]benzoic acid
CID 82800454
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
3-bromo-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 82801431
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
N-[3-(4-amino-2-bromoanilino)propyl]methanesulfonamide
CID 106333784
3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307599
N-[2-[(3-bromo-4-pyridinyl)amino]ethyl]methanesulfonamide
CID 104776803

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid (CID 82801190) is 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid is CS(=O)(=O)NCCNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid?
The InChIKey is QDFRYTKCZUWELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-18(16,17)13-5-4-12-9-3-2-7(10(14)15)6-8(9)11/h2-3,6,12-13H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid?
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid has a molecular weight of 337.20 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid is sourced from PubChem (CID 82801190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).