5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile

C12H16N2O3S — CID 81206708

IUPAC5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
SMILESCOc1cc(N)ccc1S(=O)(=O)CCCCC#N
InChIInChI=1S/C12H16N2O3S/c1-17-11-9-10(14)5-6-12(11)18(15,16)8-4-2-3-7-13/h5-6,9H,2-4,8,14H2,1H3
InChIKeyFZTBCZDOBMRNCX-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.74
Rot. Bonds6

About 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile

5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile (PubChem CID 81206708) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile.

Molecular Properties

Compound Name5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
PubChem CID81206708
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
SMILESCOc1cc(N)ccc1S(=O)(=O)CCCCC#N
InChIInChI=1S/C12H16N2O3S/c1-17-11-9-10(14)5-6-12(11)18(15,16)8-4-2-3-7-13/h5-6,9H,2-4,8,14H2,1H3
InChIKeyFZTBCZDOBMRNCX-UHFFFAOYSA-N
XLogP1.74
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-hexylsulfonyl-3-methoxyaniline
CID 81206633
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]imidazolidin-2-one
CID 81206716
5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
CID 81183168
5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
CID 81207331
2-(4-amino-2-methoxyphenyl)sulfonyl-N-methyl-N-propan-2-ylacetamide
CID 81206794

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile?
The IUPAC name of 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile (CID 81206708) is 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile.
What is the SMILES notation for 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile?
The canonical SMILES for 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile is COc1cc(N)ccc1S(=O)(=O)CCCCC#N.
What is the InChIKey of 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile?
The InChIKey is FZTBCZDOBMRNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-17-11-9-10(14)5-6-12(11)18(15,16)8-4-2-3-7-13/h5-6,9H,2-4,8,14H2,1H3.
What are the key properties of 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile?
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile has a molecular weight of 268.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile is sourced from PubChem (CID 81206708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).