5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C13H17N3O3S — CID 115964792

IUPAC5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(N)cc2C#N)C1
InChIInChI=1S/C13H17N3O3S/c1-9(17)10-4-5-16(8-10)20(18,19)13-3-2-12(15)6-11(13)7-14/h2-3,6,9-10,17H,4-5,8,15H2,1H3
InChIKeyNOZSQTBJFHIWJN-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.53
Rot. Bonds3

About 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 115964792) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID115964792
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(N)cc2C#N)C1
InChIInChI=1S/C13H17N3O3S/c1-9(17)10-4-5-16(8-10)20(18,19)13-3-2-12(15)6-11(13)7-14/h2-3,6,9-10,17H,4-5,8,15H2,1H3
InChIKeyNOZSQTBJFHIWJN-UHFFFAOYSA-N
XLogP0.53
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 62918180
5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43255805
5-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 64568412
5-amino-2-(4-ethoxypiperidin-1-yl)sulfonylbenzonitrile
CID 61219773
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
CID 61139712
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965106
3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 110019041
1-[1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 112627615
1-[1-(3-amino-5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114380091
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103990794

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 115964792) is 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is CC(O)C1CCN(S(=O)(=O)c2ccc(N)cc2C#N)C1.
What is the InChIKey of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is NOZSQTBJFHIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(17)10-4-5-16(8-10)20(18,19)13-3-2-12(15)6-11(13)7-14/h2-3,6,9-10,17H,4-5,8,15H2,1H3.
What are the key properties of 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 115964792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).