4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride

C13H18ClNO4S2 — CID 50987777

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(S(=O)(=O)Cl)cc2)C1
InChIInChI=1S/C13H18ClNO4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyNPLZZEGSEGSKMF-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.28
Rot. Bonds3

About 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride

4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride (PubChem CID 50987777) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
PubChem CID50987777
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(S(=O)(=O)Cl)cc2)C1
InChIInChI=1S/C13H18ClNO4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3
InChIKeyNPLZZEGSEGSKMF-UHFFFAOYSA-N
XLogP2.28
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
1-(4-azidophenyl)sulfonyl-3,5-dimethylpiperidine
CID 151718786
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride (CID 50987777) is 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride is CC1CC(C)CN(S(=O)(=O)c2ccc(S(=O)(=O)Cl)cc2)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
The InChIKey is NPLZZEGSEGSKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-10-7-11(2)9-15(8-10)21(18,19)13-5-3-12(4-6-13)20(14,16)17/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride has a molecular weight of 351.88 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 50987777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).