1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine

C15H22ClNO2S — CID 28719601

IUPAC1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(CCCCl)cc2)CC1
InChIInChI=1S/C15H22ClNO2S/c1-13-8-11-17(12-9-13)20(18,19)15-6-4-14(5-7-15)3-2-10-16/h4-7,13H,2-3,8-12H2,1H3
InChIKeyTWSHQTDBMRYSSL-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine

1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine (PubChem CID 28719601) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
PubChem CID28719601
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc(CCCCl)cc2)CC1
InChIInChI=1S/C15H22ClNO2S/c1-13-8-11-17(12-9-13)20(18,19)15-6-4-14(5-7-15)3-2-10-16/h4-7,13H,2-3,8-12H2,1H3
InChIKeyTWSHQTDBMRYSSL-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
4-[4-(3-chloropropyl)phenyl]sulfonylmorpholine
CID 28719609
3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370657
1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine
CID 115644416
1-[1-[4-(2-chloroethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 103834553
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-propylbenzenesulfonamide
CID 19684397
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146
1-[4-(2-chloroethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 43612626
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine?
The IUPAC name of 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine (CID 28719601) is 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine.
What is the SMILES notation for 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine?
The canonical SMILES for 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc(CCCCl)cc2)CC1.
What is the InChIKey of 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine?
The InChIKey is TWSHQTDBMRYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-13-8-11-17(12-9-13)20(18,19)15-6-4-14(5-7-15)3-2-10-16/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine?
1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine has a molecular weight of 315.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine is sourced from PubChem (CID 28719601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).