4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid

C11H11BrN2O4S — CID 122067629

IUPAC4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
SMILESN#Cc1ccc(Br)cc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C11H11BrN2O4S/c12-9-4-3-8(7-13)10(6-9)19(17,18)14-5-1-2-11(15)16/h3-4,6,14H,1-2,5H2,(H,15,16)
InChIKeySSNQPXWLZUYMOU-UHFFFAOYSA-N
MW347.19 g/mol
LogP1.46
Rot. Bonds6

About 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid

4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid (PubChem CID 122067629) has the molecular formula C11H11BrN2O4S and a molecular weight of 347.19 g/mol. Its IUPAC name is 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
PubChem CID122067629
Molecular FormulaC11H11BrN2O4S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
SMILESN#Cc1ccc(Br)cc1S(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C11H11BrN2O4S/c12-9-4-3-8(7-13)10(6-9)19(17,18)14-5-1-2-11(15)16/h3-4,6,14H,1-2,5H2,(H,15,16)
InChIKeySSNQPXWLZUYMOU-UHFFFAOYSA-N
XLogP1.46
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43132394
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
4-[(2-amino-5-bromophenyl)sulfonylamino]butanamide
CID 54888437
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 120728768
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
4-[(2-cyanophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 79380052
2-cyano-5-fluoro-N-pentylbenzenesulfonamide
CID 163812212
2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 119040585

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid (CID 122067629) is 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid is N#Cc1ccc(Br)cc1S(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid?
The InChIKey is SSNQPXWLZUYMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S/c12-9-4-3-8(7-13)10(6-9)19(17,18)14-5-1-2-11(15)16/h3-4,6,14H,1-2,5H2,(H,15,16).
What are the key properties of 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid?
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid has a molecular weight of 347.19 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 122067629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).