5-(2-amino-5-bromophenyl)sulfonylpentanenitrile

C11H13BrN2O2S — CID 81207331

IUPAC5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H13BrN2O2S/c12-9-4-5-10(14)11(8-9)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2
InChIKeyUNFGBKYBTAOCGY-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.50
Rot. Bonds5

About 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile

5-(2-amino-5-bromophenyl)sulfonylpentanenitrile (PubChem CID 81207331) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile.

Molecular Properties

Compound Name5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
PubChem CID81207331
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H13BrN2O2S/c12-9-4-5-10(14)11(8-9)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2
InChIKeyUNFGBKYBTAOCGY-UHFFFAOYSA-N
XLogP2.50
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
CID 81183168
5-[(3-amino-4-pyridinyl)sulfonyl]pentanenitrile
CID 62113641
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81206613
4-(4-bromophenyl)sulfonylbutanenitrile
CID 64690379
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708
2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81206692
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile?
The IUPAC name of 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile (CID 81207331) is 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile.
What is the SMILES notation for 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile?
The canonical SMILES for 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile is N#CCCCCS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile?
The InChIKey is UNFGBKYBTAOCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c12-9-4-5-10(14)11(8-9)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2.
What are the key properties of 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile?
5-(2-amino-5-bromophenyl)sulfonylpentanenitrile has a molecular weight of 317.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-bromophenyl)sulfonylpentanenitrile is sourced from PubChem (CID 81207331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).