(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol

C20H21NO3S — CID 102256206

IUPAC(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol
SMILESC[C@@]1([C@@H](O)c2ccccn2)C=CC=C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H21NO3S/c1-20(19(22)18-11-5-6-13-21-18)12-7-8-16(14-20)15-25(23,24)17-9-3-2-4-10-17/h2-13,19,22H,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyVGTYUFDYANKDCF-VQTJNVASSA-N
MW355.46 g/mol
LogP3.48
Rot. Bonds5

About (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol

(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol (PubChem CID 102256206) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Name(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol
PubChem CID102256206
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol
SMILESC[C@@]1([C@@H](O)c2ccccn2)C=CC=C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H21NO3S/c1-20(19(22)18-11-5-6-13-21-18)12-7-8-16(14-20)15-25(23,24)17-9-3-2-4-10-17/h2-13,19,22H,14-15H2,1H3/t19-,20+/m0/s1
InChIKeyVGTYUFDYANKDCF-VQTJNVASSA-N
XLogP3.48
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol?
The IUPAC name of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol (CID 102256206) is (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol.
What is the SMILES notation for (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol?
The canonical SMILES for (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol is C[C@@]1([C@@H](O)c2ccccn2)C=CC=C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol?
The InChIKey is VGTYUFDYANKDCF-VQTJNVASSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-20(19(22)18-11-5-6-13-21-18)12-7-8-16(14-20)15-25(23,24)17-9-3-2-4-10-17/h2-13,19,22H,14-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol?
(R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol has a molecular weight of 355.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(1S)-5-(benzenesulfonylmethyl)-1-methylcyclohexa-2,4-dien-1-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 102256206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).