4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride

C18H27ClN2O4S2 — CID 87608440

IUPAC4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C15H20N2O2S.C3H7ClO2S/c1-2-12-20(18,19)17-10-8-15(13-16,9-11-17)14-6-4-3-5-7-14;1-2-3-7(4,5)6/h3-7H,2,8-12H2,1H3;2-3H2,1H3
InChIKeyFNXMBKSEQVRUDQ-UHFFFAOYSA-N
MW435.01 g/mol
LogP3.25
Rot. Bonds6

About 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride

4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride (PubChem CID 87608440) has the molecular formula C18H27ClN2O4S2 and a molecular weight of 435.01 g/mol. Its IUPAC name is 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride.

Molecular Properties

Compound Name4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride
PubChem CID87608440
Molecular FormulaC18H27ClN2O4S2
Molecular Weight435.01 g/mol
Exact Mass434.11
IUPAC Name4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride
SMILESCCCS(=O)(=O)Cl.CCCS(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C15H20N2O2S.C3H7ClO2S/c1-2-12-20(18,19)17-10-8-15(13-16,9-11-17)14-6-4-3-5-7-14;1-2-3-7(4,5)6/h3-7H,2,8-12H2,1H3;2-3H2,1H3
InChIKeyFNXMBKSEQVRUDQ-UHFFFAOYSA-N
XLogP3.25
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.01
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride?
The IUPAC name of 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride (CID 87608440) is 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride.
What is the SMILES notation for 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride?
The canonical SMILES for 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride is CCCS(=O)(=O)Cl.CCCS(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride?
The InChIKey is FNXMBKSEQVRUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S.C3H7ClO2S/c1-2-12-20(18,19)17-10-8-15(13-16,9-11-17)14-6-4-3-5-7-14;1-2-3-7(4,5)6/h3-7H,2,8-12H2,1H3;2-3H2,1H3.
What are the key properties of 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride?
4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride has a molecular weight of 435.01 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride is sourced from PubChem (CID 87608440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).