(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde

C20H27NO3S — CID 134955834

IUPAC(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C[C@@]2(C=O)CC=C[C@@H](C)C2)cc1
InChIInChI=1S/C20H27NO3S/c1-16-7-9-19(10-8-16)25(23,24)21-12-4-6-18(21)14-20(15-22)11-3-5-17(2)13-20/h3,5,7-10,15,17-18H,4,6,11-14H2,1-2H3/t17-,18+,20-/m1/s1
InChIKeyILMBLOAONPKLEV-WSTZPKSXSA-N
MW361.51 g/mol
LogP3.71
Rot. Bonds5

About (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde

(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde (PubChem CID 134955834) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde
PubChem CID134955834
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C[C@@]2(C=O)CC=C[C@@H](C)C2)cc1
InChIInChI=1S/C20H27NO3S/c1-16-7-9-19(10-8-16)25(23,24)21-12-4-6-18(21)14-20(15-22)11-3-5-17(2)13-20/h3,5,7-10,15,17-18H,4,6,11-14H2,1-2H3/t17-,18+,20-/m1/s1
InChIKeyILMBLOAONPKLEV-WSTZPKSXSA-N
XLogP3.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
5-[1-(p-Tolylsulfonyl)aziridin-2-yl]pentanal
CID 390158
3-Benzyl-3-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71492269
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
3-Benzyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15421468
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
4-methyl-N-[(2R,3R)-2-methyl-1-oxo-5-phenylpentan-3-yl]benzenesulfonamide
CID 57332572
(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde (CID 134955834) is (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C[C@@]2(C=O)CC=C[C@@H](C)C2)cc1.
What is the InChIKey of (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde?
The InChIKey is ILMBLOAONPKLEV-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-16-7-9-19(10-8-16)25(23,24)21-12-4-6-18(21)14-20(15-22)11-3-5-17(2)13-20/h3,5,7-10,15,17-18H,4,6,11-14H2,1-2H3/t17-,18+,20-/m1/s1.
What are the key properties of (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde?
(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde has a molecular weight of 361.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 134955834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).