(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde

C14H16ClNO5S — CID 15190792

IUPAC(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde
SMILESCO[C@@H]1CC[C@](C)(C=O)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO5S/c1-14(9-17)8-7-12(21-2)16(13(14)18)22(19,20)11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3/t12-,14-/m1/s1
InChIKeyGVZREYMPGVPYLJ-TZMCWYRMSA-N
MW345.80 g/mol
LogP1.83
Rot. Bonds4

About (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde

(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde (PubChem CID 15190792) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde
PubChem CID15190792
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde
SMILESCO[C@@H]1CC[C@](C)(C=O)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO5S/c1-14(9-17)8-7-12(21-2)16(13(14)18)22(19,20)11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3/t12-,14-/m1/s1
InChIKeyGVZREYMPGVPYLJ-TZMCWYRMSA-N
XLogP1.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) (3S,6S)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
CID 10807160
2,2,2-trichloroethyl (3S,6R)-3-formyl-6-methoxy-3-methyl-2-oxopiperidine-1-sulfonate
CID 10833795
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
CID 177217731
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
(1S,4R,5R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 134923190
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
1-(4-chlorophenyl)sulfonyl-N-methoxy-N-methylpiperidine-4-carboxamide
CID 27740023
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
1-(4-chlorophenyl)sulfonyl-5-phenylimidazolidine-2-thione
CID 10428123

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde?
The IUPAC name of (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde (CID 15190792) is (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde.
What is the SMILES notation for (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde?
The canonical SMILES for (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde is CO[C@@H]1CC[C@](C)(C=O)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde?
The InChIKey is GVZREYMPGVPYLJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-14(9-17)8-7-12(21-2)16(13(14)18)22(19,20)11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde?
(3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde has a molecular weight of 345.80 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-(4-chlorophenyl)sulfonyl-6-methoxy-3-methyl-2-oxopiperidine-3-carbaldehyde is sourced from PubChem (CID 15190792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).