4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide

C11H20ClNO4S2 — CID 63397522

IUPAC4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCC(CCl)C2)CC1
InChIInChI=1S/C11H20ClNO4S2/c12-8-10-2-1-5-13(9-10)19(16,17)11-3-6-18(14,15)7-4-11/h10-11H,1-9H2
InChIKeyYGKYGJVKSVIPCT-UHFFFAOYSA-N
MW329.87 g/mol
LogP0.84
Rot. Bonds3

About 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide

4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide (PubChem CID 63397522) has the molecular formula C11H20ClNO4S2 and a molecular weight of 329.87 g/mol. Its IUPAC name is 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
PubChem CID63397522
Molecular FormulaC11H20ClNO4S2
Molecular Weight329.87 g/mol
Exact Mass329.05
IUPAC Name4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCC(CCl)C2)CC1
InChIInChI=1S/C11H20ClNO4S2/c12-8-10-2-1-5-13(9-10)19(16,17)11-3-6-18(14,15)7-4-11/h10-11H,1-9H2
InChIKeyYGKYGJVKSVIPCT-UHFFFAOYSA-N
XLogP0.84
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62085839
1-[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 62083891
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 94347275
1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 55032348
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81126357
4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide
CID 114801782
3-(2-chloroethyl)-1-cyclohexylsulfonylpiperidine
CID 63400590
[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-4-yl]methanol
CID 62086020
1-cyclopropylsulfonyl-3-(methoxymethyl)piperidine
CID 121092342
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
1-(1-cyclopentylsulfonylpiperidin-3-yl)-N-methylmethanamine
CID 115752117

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
The IUPAC name of 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide (CID 63397522) is 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide.
What is the SMILES notation for 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
The canonical SMILES for 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCCC(CCl)C2)CC1.
What is the InChIKey of 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
The InChIKey is YGKYGJVKSVIPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S2/c12-8-10-2-1-5-13(9-10)19(16,17)11-3-6-18(14,15)7-4-11/h10-11H,1-9H2.
What are the key properties of 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide has a molecular weight of 329.87 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide is sourced from PubChem (CID 63397522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).