2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone

C24H25NO4S2 — CID 158911971

IUPAC2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
SMILESCc1cccc(-c2cc(S(=O)(=O)N3CCCc4ccc(C(=O)CO)cc4CC3)cs2)c1
InChIInChI=1S/C24H25NO4S2/c1-17-4-2-5-21(12-17)24-14-22(16-30-24)31(28,29)25-10-3-6-18-7-8-20(23(27)15-26)13-19(18)9-11-25/h2,4-5,7-8,12-14,16,26H,3,6,9-11,15H2,1H3
InChIKeyAJTDXAZECUKJNQ-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.08
Rot. Bonds5

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

2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone (PubChem CID 158911971) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
PubChem CID158911971
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Name2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone
SMILESCc1cccc(-c2cc(S(=O)(=O)N3CCCc4ccc(C(=O)CO)cc4CC3)cs2)c1
InChIInChI=1S/C24H25NO4S2/c1-17-4-2-5-21(12-17)24-14-22(16-30-24)31(28,29)25-10-3-6-18-7-8-20(23(27)15-26)13-19(18)9-11-25/h2,4-5,7-8,12-14,16,26H,3,6,9-11,15H2,1H3
InChIKeyAJTDXAZECUKJNQ-UHFFFAOYSA-N
XLogP4.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[5-(3-fluorophenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]-2-hydroxyethanone
CID 58147365
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2110274
2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone
CID 58147407
N-[[17-(cyclohexanecarbonyl)-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 4292729
N-[[17-(cyclohexanecarbonyl)-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)thiophene-2-sulfonamide
CID 4592525
N-[(17-benzoyl-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 5047645
N-[[17-(cyclohexanecarbonyl)-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 5047797
N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
CID 5078652
N-[(17-benzoyl-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 5128665
N-[[(2S,5S,6S,13S)-17-benzoyl-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 6727264
N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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 6727269
N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide
CID 6727418

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone (CID 158911971) is 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone is Cc1cccc(-c2cc(S(=O)(=O)N3CCCc4ccc(C(=O)CO)cc4CC3)cs2)c1.
What is the InChIKey of 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
The InChIKey is AJTDXAZECUKJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-17-4-2-5-21(12-17)24-14-22(16-30-24)31(28,29)25-10-3-6-18-7-8-20(23(27)15-26)13-19(18)9-11-25/h2,4-5,7-8,12-14,16,26H,3,6,9-11,15H2,1H3.
What are the key properties of 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone?
2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone has a molecular weight of 455.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-[5-(3-methylphenyl)thiophen-3-yl]sulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl]ethanone is sourced from PubChem (CID 158911971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).