4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile

C12H14ClN3O2S — CID 99596712

IUPAC4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c13-12-6-11(4-3-9(12)7-14)19(17,18)16-5-1-2-10(15)8-16/h3-4,6,10H,1-2,5,8,15H2/t10-/m1/s1
InChIKeySXPCTDJRCGXKRB-SNVBAGLBSA-N
MW299.78 g/mol
LogP1.32
Rot. Bonds2

About 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile

4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile (PubChem CID 99596712) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile
PubChem CID99596712
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c13-12-6-11(4-3-9(12)7-14)19(17,18)16-5-1-2-10(15)8-16/h3-4,6,10H,1-2,5,8,15H2/t10-/m1/s1
InChIKeySXPCTDJRCGXKRB-SNVBAGLBSA-N
XLogP1.32
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile?
The IUPAC name of 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile (CID 99596712) is 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile?
The canonical SMILES for 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1Cl.
What is the InChIKey of 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile?
The InChIKey is SXPCTDJRCGXKRB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-12-6-11(4-3-9(12)7-14)19(17,18)16-5-1-2-10(15)8-16/h3-4,6,10H,1-2,5,8,15H2/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile?
4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile has a molecular weight of 299.78 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopiperidin-1-yl]sulfonyl-2-chlorobenzonitrile is sourced from PubChem (CID 99596712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).