5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde

C18H23NO3S — CID 102055855

IUPAC5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC(C=O)=CC2C2CCCCC2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-15(13-20)11-18(19)16-5-3-2-4-6-16/h7-11,13,16,18H,2-6,12H2,1H3
InChIKeyJTGPOTZMWKMBGV-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.07
Rot. Bonds4

About 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde

5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde (PubChem CID 102055855) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde.

Molecular Properties

Compound Name5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
PubChem CID102055855
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC(C=O)=CC2C2CCCCC2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-15(13-20)11-18(19)16-5-3-2-4-6-16/h7-11,13,16,18H,2-6,12H2,1H3
InChIKeyJTGPOTZMWKMBGV-UHFFFAOYSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.07
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

2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(6S)-6-(4-bromophenyl)-5-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine-3-carbaldehyde
CID 101466239
(4aR,7aS)-4-methylidene-2-(4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 139037679
7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 72807316
5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 138970193
(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 45258802
1-(4-methylphenyl)sulfonylpiperidine-3-carbaldehyde
CID 63846066
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The IUPAC name of 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde (CID 102055855) is 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde.
What is the SMILES notation for 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The canonical SMILES for 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC(C=O)=CC2C2CCCCC2)cc1.
What is the InChIKey of 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
The InChIKey is JTGPOTZMWKMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-7-9-17(10-8-14)23(21,22)19-12-15(13-20)11-18(19)16-5-3-2-4-6-16/h7-11,13,16,18H,2-6,12H2,1H3.
What are the key properties of 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde?
5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde has a molecular weight of 333.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde is sourced from PubChem (CID 102055855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).