(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde

C17H25NO3S — CID 127053517

IUPAC(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C=O)[C@@](C)(C(C)C)C2)cc1
InChIInChI=1S/C17H25NO3S/c1-13(2)17(4)12-18(10-9-15(17)11-19)22(20,21)16-7-5-14(3)6-8-16/h5-8,11,13,15H,9-10,12H2,1-4H3/t15-,17-/m1/s1
InChIKeyUJFLKVVSLZSRSP-NVXWUHKLSA-N
MW323.46 g/mol
LogP2.87
Rot. Bonds4

About (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde

(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde (PubChem CID 127053517) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde
PubChem CID127053517
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC[C@H](C=O)[C@@](C)(C(C)C)C2)cc1
InChIInChI=1S/C17H25NO3S/c1-13(2)17(4)12-18(10-9-15(17)11-19)22(20,21)16-7-5-14(3)6-8-16/h5-8,11,13,15H,9-10,12H2,1-4H3/t15-,17-/m1/s1
InChIKeyUJFLKVVSLZSRSP-NVXWUHKLSA-N
XLogP2.87
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.87
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

1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
1-(4-methylphenyl)sulfonyl-4-prop-1-enylpiperidine
CID 134861906
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
(1S)-1-[(1R,3R)-2,2-dimethyl-3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]cyclobutyl]ethanol
CID 122371027

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde?
The IUPAC name of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde (CID 127053517) is (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde?
The canonical SMILES for (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC[C@H](C=O)[C@@](C)(C(C)C)C2)cc1.
What is the InChIKey of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde?
The InChIKey is UJFLKVVSLZSRSP-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13(2)17(4)12-18(10-9-15(17)11-19)22(20,21)16-7-5-14(3)6-8-16/h5-8,11,13,15H,9-10,12H2,1-4H3/t15-,17-/m1/s1.
What are the key properties of (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde?
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde has a molecular weight of 323.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde is sourced from PubChem (CID 127053517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).