4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride

C14H18ClNO3S — CID 7109677

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3S/c1-10-7-11(2)9-16(8-10)20(18,19)13-5-3-12(4-6-13)14(15)17/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVYXFZARMKJQGET-GHMZBOCLSA-N
MW315.82 g/mol
LogP2.73
Rot. Bonds3

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride (PubChem CID 7109677) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
PubChem CID7109677
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3S/c1-10-7-11(2)9-16(8-10)20(18,19)13-5-3-12(4-6-13)14(15)17/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVYXFZARMKJQGET-GHMZBOCLSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 50987777
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
N'-[(4-chlorobenzoyl)amino]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzohydrazide
CID 153352350
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 94176618
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride (CID 7109677) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Cl)cc2)C1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride?
The InChIKey is VYXFZARMKJQGET-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10-7-11(2)9-16(8-10)20(18,19)13-5-3-12(4-6-13)14(15)17/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride has a molecular weight of 315.82 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride is sourced from PubChem (CID 7109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).