[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol

C28H31NO4S — CID 16663482

IUPAC[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol
SMILESCc1ccc(S(=O)(=O)C2=C(CO)N(Cc3ccccc3)[C@@H](C)[C@@H](OCc3ccccc3)C2)cc1
InChIInChI=1S/C28H31NO4S/c1-21-13-15-25(16-14-21)34(31,32)28-17-27(33-20-24-11-7-4-8-12-24)22(2)29(26(28)19-30)18-23-9-5-3-6-10-23/h3-16,22,27,30H,17-20H2,1-2H3/t22-,27-/m0/s1
InChIKeyQIRHKNSBRLNIEC-CUNXSJBXSA-N
MW477.63 g/mol
LogP4.85
Rot. Bonds8

About [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol

[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol (PubChem CID 16663482) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol
PubChem CID16663482
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Name[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol
SMILESCc1ccc(S(=O)(=O)C2=C(CO)N(Cc3ccccc3)[C@@H](C)[C@@H](OCc3ccccc3)C2)cc1
InChIInChI=1S/C28H31NO4S/c1-21-13-15-25(16-14-21)34(31,32)28-17-27(33-20-24-11-7-4-8-12-24)22(2)29(26(28)19-30)18-23-9-5-3-6-10-23/h3-16,22,27,30H,17-20H2,1-2H3/t22-,27-/m0/s1
InChIKeyQIRHKNSBRLNIEC-CUNXSJBXSA-N
XLogP4.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-ethylsulfonylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]ethanol
CID 175550579
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide
CID 11059376
(2R,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 11825933
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 45142413
(2S,5S)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056778
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]-N-[(1S)-1-phenylprop-2-enyl]benzenesulfonamide
CID 101056784
(1R,2S)-2-(dibenzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 134869110
(1R,2S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 134869337
(2S,3R,5S)-3-methyl-4-(4-methylphenyl)sulfonyl-2,5-diphenylmorpholine
CID 134953520
N-benzyl-4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]benzenesulfonamide
CID 135055855
4-methyl-N-(1-phenylmethoxybut-3-en-2-yl)-N-[(1R)-1-phenylprop-2-enyl]benzenesulfonamide
CID 135056153
(3R)-4-(4-methylphenyl)sulfonyl-3,6-diphenyl-2,3-dihydro-1,4-oxazine
CID 139044063

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol?
The IUPAC name of [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol (CID 16663482) is [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol.
What is the SMILES notation for [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol?
The canonical SMILES for [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol is Cc1ccc(S(=O)(=O)C2=C(CO)N(Cc3ccccc3)[C@@H](C)[C@@H](OCc3ccccc3)C2)cc1.
What is the InChIKey of [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol?
The InChIKey is QIRHKNSBRLNIEC-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-21-13-15-25(16-14-21)34(31,32)28-17-27(33-20-24-11-7-4-8-12-24)22(2)29(26(28)19-30)18-23-9-5-3-6-10-23/h3-16,22,27,30H,17-20H2,1-2H3/t22-,27-/m0/s1.
What are the key properties of [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol?
[(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol has a molecular weight of 477.63 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzyl-2-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxy-3,4-dihydro-2H-pyridin-6-yl]methanol is sourced from PubChem (CID 16663482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).