1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone

C23H22FNO4S2 — CID 58147365

IUPAC1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1csc(-c3cccc(F)c3)c1)CCC2
InChIInChI=1S/C23H22FNO4S2/c24-20-5-1-3-19(12-20)23-13-21(15-30-23)31(28,29)25-9-2-4-16-6-7-18(22(27)14-26)11-17(16)8-10-25/h1,3,5-7,11-13,15,26H,2,4,8-10,14H2
InChIKeyJEKXPSSFPVZANH-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.91
Rot. Bonds5

About 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone

1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone (PubChem CID 58147365) has the molecular formula C23H22FNO4S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone
PubChem CID58147365
Molecular FormulaC23H22FNO4S2
Molecular Weight459.56 g/mol
Exact Mass459.10
IUPAC Name1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1csc(-c3cccc(F)c3)c1)CCC2
InChIInChI=1S/C23H22FNO4S2/c24-20-5-1-3-19(12-20)23-13-21(15-30-23)31(28,29)25-9-2-4-16-6-7-18(22(27)14-26)11-17(16)8-10-25/h1,3,5-7,11-13,15,26H,2,4,8-10,14H2
InChIKeyJEKXPSSFPVZANH-UHFFFAOYSA-N
XLogP3.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
CID 58147296
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 3600805
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide
CID 5047646
N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide
CID 6727265
N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
CID 6728623
2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
CID 158911971

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone?
The IUPAC name of 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone (CID 58147365) is 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone is O=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1csc(-c3cccc(F)c3)c1)CCC2.
What is the InChIKey of 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone?
The InChIKey is JEKXPSSFPVZANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S2/c24-20-5-1-3-19(12-20)23-13-21(15-30-23)31(28,29)25-9-2-4-16-6-7-18(22(27)14-26)11-17(16)8-10-25/h1,3,5-7,11-13,15,26H,2,4,8-10,14H2.
What are the key properties of 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone?
1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone has a molecular weight of 459.56 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone is sourced from PubChem (CID 58147365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).