(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol

C26H25NO4S — CID 132537509

IUPAC(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
SMILESCC[C@H]1C(O)N(S(=O)(=O)c2ccc(C)cc2)c2c(oc3ccccc23)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-3-20-23(18-9-5-4-6-10-18)25-24(21-11-7-8-12-22(21)31-25)27(26(20)28)32(29,30)19-15-13-17(2)14-16-19/h4-16,20,23,26,28H,3H2,1-2H3/t20-,23-,26?/m1/s1
InChIKeyVCGWKECNEXOFLE-ZXCMUDJBSA-N
MW447.56 g/mol
LogP5.43
Rot. Bonds4

About (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol

(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol (PubChem CID 132537509) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
PubChem CID132537509
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol
SMILESCC[C@H]1C(O)N(S(=O)(=O)c2ccc(C)cc2)c2c(oc3ccccc23)[C@@H]1c1ccccc1
InChIInChI=1S/C26H25NO4S/c1-3-20-23(18-9-5-4-6-10-18)25-24(21-11-7-8-12-22(21)31-25)27(26(20)28)32(29,30)19-15-13-17(2)14-16-19/h4-16,20,23,26,28H,3H2,1-2H3/t20-,23-,26?/m1/s1
InChIKeyVCGWKECNEXOFLE-ZXCMUDJBSA-N
XLogP5.43
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(10R,11R,15R)-10-(4-methoxyphenyl)-16-(4-methylphenyl)sulfonyl-8-oxa-16-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,13-pentaen-12-one
CID 164676083
(1E)-1-[(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]pentan-2-one
CID 25135336
1-(4-methylphenyl)sulfonyl-4-phenyl-2-thiophen-3-yl-2H-[1]benzofuro[3,2-b]pyridine
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol?
The IUPAC name of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol (CID 132537509) is (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol.
What is the SMILES notation for (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol?
The canonical SMILES for (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol is CC[C@H]1C(O)N(S(=O)(=O)c2ccc(C)cc2)c2c(oc3ccccc23)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol?
The InChIKey is VCGWKECNEXOFLE-ZXCMUDJBSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-3-20-23(18-9-5-4-6-10-18)25-24(21-11-7-8-12-22(21)31-25)27(26(20)28)32(29,30)19-15-13-17(2)14-16-19/h4-16,20,23,26,28H,3H2,1-2H3/t20-,23-,26?/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol?
(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol has a molecular weight of 447.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-[1]benzofuro[3,2-b]pyridin-2-ol is sourced from PubChem (CID 132537509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).