1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine

C17H26ClNO2S — CID 18338311

IUPAC1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine
SMILESCCCCS(=O)(=O)N1CCCC(C)(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H26ClNO2S/c1-3-4-12-22(20,21)19-11-5-10-17(2,14-19)13-15-6-8-16(18)9-7-15/h6-9H,3-5,10-14H2,1-2H3
InChIKeyHHYWAAQZAGTGJD-UHFFFAOYSA-N
MW343.92 g/mol
LogP4.11
Rot. Bonds6

About 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine

1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine (PubChem CID 18338311) has the molecular formula C17H26ClNO2S and a molecular weight of 343.92 g/mol. Its IUPAC name is 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine
PubChem CID18338311
Molecular FormulaC17H26ClNO2S
Molecular Weight343.92 g/mol
Exact Mass343.14
IUPAC Name1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine
SMILESCCCCS(=O)(=O)N1CCCC(C)(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H26ClNO2S/c1-3-4-12-22(20,21)19-11-5-10-17(2,14-19)13-15-6-8-16(18)9-7-15/h6-9H,3-5,10-14H2,1-2H3
InChIKeyHHYWAAQZAGTGJD-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.92
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine?
The IUPAC name of 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine (CID 18338311) is 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine.
What is the SMILES notation for 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine?
The canonical SMILES for 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine is CCCCS(=O)(=O)N1CCCC(C)(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine?
The InChIKey is HHYWAAQZAGTGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2S/c1-3-4-12-22(20,21)19-11-5-10-17(2,14-19)13-15-6-8-16(18)9-7-15/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine?
1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine has a molecular weight of 343.92 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-3-[(4-chlorophenyl)methyl]-3-methylpiperidine is sourced from PubChem (CID 18338311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).