[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate

C24H27NO4S — CID 135067148

IUPAC[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO4S/c1-17-11-13-21(14-12-17)30(27,28)25-16-20(29-23(26)24(3,4)5)15-18(2)22(25)19-9-7-6-8-10-19/h6-16,22H,1-5H3/t22-/m0/s1
InChIKeyACNSCJWDKQEKPP-QFIPXVFZSA-N
MW425.55 g/mol
LogP5.12
Rot. Bonds4

About [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate

[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate (PubChem CID 135067148) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate
PubChem CID135067148
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO4S/c1-17-11-13-21(14-12-17)30(27,28)25-16-20(29-23(26)24(3,4)5)15-18(2)22(25)19-9-7-6-8-10-19/h6-16,22H,1-5H3/t22-/m0/s1
InChIKeyACNSCJWDKQEKPP-QFIPXVFZSA-N
XLogP5.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
CID 132513067
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
CID 134851505
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 54671505
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidin-2-one
CID 15418830

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate (CID 135067148) is [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate is CC1=CC(OC(=O)C(C)(C)C)=CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate?
The InChIKey is ACNSCJWDKQEKPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-17-11-13-21(14-12-17)30(27,28)25-16-20(29-23(26)24(3,4)5)15-18(2)22(25)19-9-7-6-8-10-19/h6-16,22H,1-5H3/t22-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate?
[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate has a molecular weight of 425.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).