(3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde

C18H25NO3S — CID 127053529

IUPAC(3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C=O)[C@@H](C3CCCC3)C2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-6-8-17(9-7-14)23(21,22)19-11-10-16(13-20)18(12-19)15-4-2-3-5-15/h6-9,13,15-16,18H,2-5,10-12H2,1H3/t16-,18-/m1/s1
InChIKeyOOLWOXLQIHKSRZ-SJLPKXTDSA-N
MW335.47 g/mol
LogP3.01
Rot. Bonds4

About (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde

(3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde (PubChem CID 127053529) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
PubChem CID127053529
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C=O)[C@@H](C3CCCC3)C2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-6-8-17(9-7-14)23(21,22)19-11-10-16(13-20)18(12-19)15-4-2-3-5-15/h6-9,13,15-16,18H,2-5,10-12H2,1H3/t16-,18-/m1/s1
InChIKeyOOLWOXLQIHKSRZ-SJLPKXTDSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
2-Cyclopentyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2673930
N,N-dimethyl-4-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzenesulfonamide
CID 142727599
4-(Piperidine-1-sulfonyl)benzaldehyde
CID 21051090
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
Cyclopentyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2677512
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
1-Methyl-4-[4-(4-phenylpiperidin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 162658170
(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 145927376

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The IUPAC name of (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde (CID 127053529) is (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The canonical SMILES for (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC[C@H](C=O)[C@@H](C3CCCC3)C2)cc1.
What is the InChIKey of (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
The InChIKey is OOLWOXLQIHKSRZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-14-6-8-17(9-7-14)23(21,22)19-11-10-16(13-20)18(12-19)15-4-2-3-5-15/h6-9,13,15-16,18H,2-5,10-12H2,1H3/t16-,18-/m1/s1.
What are the key properties of (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde?
(3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde has a molecular weight of 335.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-cyclopentyl-1-(4-methylphenyl)sulfonylpiperidine-4-carbaldehyde is sourced from PubChem (CID 127053529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).