[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone

C25H30N2O4S — CID 112810098

IUPAC[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CC=C(c3ccc(O)cc3)CC2)c(C)c1
InChIInChI=1S/C25H30N2O4S/c1-17-15-18(2)24(19(3)16-17)32(30,31)27-12-4-5-23(27)25(29)26-13-10-21(11-14-26)20-6-8-22(28)9-7-20/h6-10,15-16,23,28H,4-5,11-14H2,1-3H3
InChIKeyHPRVEOPLYCLGMF-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.79
Rot. Bonds4

About [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 112810098) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID112810098
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CC=C(c3ccc(O)cc3)CC2)c(C)c1
InChIInChI=1S/C25H30N2O4S/c1-17-15-18(2)24(19(3)16-17)32(30,31)27-12-4-5-23(27)25(29)26-13-10-21(11-14-26)20-6-8-22(28)9-7-20/h6-10,15-16,23,28H,4-5,11-14H2,1-3H3
InChIKeyHPRVEOPLYCLGMF-UHFFFAOYSA-N
XLogP3.79
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119489304
1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119415431
N-cyclopropyl-2-oxo-2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 55800250
(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 56580875
[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 55971446
N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285973
N-(5-methyl-2-pyridinyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55523063
N-(5-methyl-1,3-thiazol-2-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517734
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 119171222
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
2-[methyl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119358851

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 112810098) is [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CC=C(c3ccc(O)cc3)CC2)c(C)c1.
What is the InChIKey of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is HPRVEOPLYCLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-17-15-18(2)24(19(3)16-17)32(30,31)27-12-4-5-23(27)25(29)26-13-10-21(11-14-26)20-6-8-22(28)9-7-20/h6-10,15-16,23,28H,4-5,11-14H2,1-3H3.
What are the key properties of [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 454.59 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 112810098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).