(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile

C16H21ClN2O2S — CID 71729073

IUPAC(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile
SMILESN#C[C@H](c1ccccc1)C1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C16H21ClN2O2S/c17-9-4-12-22(20,21)19-10-7-15(8-11-19)16(13-18)14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-12H2/t16-/m1/s1
InChIKeyNRUUOFCJQCVYMU-MRXNPFEDSA-N
MW340.88 g/mol
LogP2.96
Rot. Bonds6

About (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile

(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 71729073) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile
PubChem CID71729073
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile
SMILESN#C[C@H](c1ccccc1)C1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C16H21ClN2O2S/c17-9-4-12-22(20,21)19-10-7-15(8-11-19)16(13-18)14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-12H2/t16-/m1/s1
InChIKeyNRUUOFCJQCVYMU-MRXNPFEDSA-N
XLogP2.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile?
The IUPAC name of (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile (CID 71729073) is (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile is N#C[C@H](c1ccccc1)C1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile?
The InChIKey is NRUUOFCJQCVYMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c17-9-4-12-22(20,21)19-10-7-15(8-11-19)16(13-18)14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-12H2/t16-/m1/s1.
What are the key properties of (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile?
(2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 340.88 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chloropropylsulfonyl)piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 71729073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).