4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine

C13H18ClNO3S — CID 114683611

IUPAC4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cl)C(C)C2)cc1
InChIInChI=1S/C13H18ClNO3S/c1-10-9-15(8-7-13(10)14)19(16,17)12-5-3-11(18-2)4-6-12/h3-6,10,13H,7-9H2,1-2H3
InChIKeyPBBKQYZKCPLYEY-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.33
Rot. Bonds3

About 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine

4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine (PubChem CID 114683611) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
PubChem CID114683611
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cl)C(C)C2)cc1
InChIInChI=1S/C13H18ClNO3S/c1-10-9-15(8-7-13(10)14)19(16,17)12-5-3-11(18-2)4-6-12/h3-6,10,13H,7-9H2,1-2H3
InChIKeyPBBKQYZKCPLYEY-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane
CID 82249735
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
S-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl] ethanethioate
CID 140997187
1-[(3R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 99877483
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine (CID 114683611) is 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine is COc1ccc(S(=O)(=O)N2CCC(Cl)C(C)C2)cc1.
What is the InChIKey of 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine?
The InChIKey is PBBKQYZKCPLYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-10-9-15(8-7-13(10)14)19(16,17)12-5-3-11(18-2)4-6-12/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine?
4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine has a molecular weight of 303.81 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 114683611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).