1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid

C23H27NO6S — CID 22329233

IUPAC1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCC(C)OCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3S(C)(=O)=O)cc1
InChIInChI=1S/C23H27NO6S/c1-16(2)29-12-13-30-21-7-4-17(5-8-21)18-6-9-22-20(14-18)15-19(23(25)26)10-11-24(22)31(3,27)28/h4-9,14-16H,10-13H2,1-3H3,(H,25,26)
InChIKeyXWOLQXPUPMVRQX-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.80
Rot. Bonds8

About 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid

1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid (PubChem CID 22329233) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
PubChem CID22329233
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
SMILESCC(C)OCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3S(C)(=O)=O)cc1
InChIInChI=1S/C23H27NO6S/c1-16(2)29-12-13-30-21-7-4-17(5-8-21)18-6-9-22-20(14-18)15-19(23(25)26)10-11-24(22)31(3,27)28/h4-9,14-16H,10-13H2,1-3H3,(H,25,26)
InChIKeyXWOLQXPUPMVRQX-UHFFFAOYSA-N
XLogP3.80
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260
1-formyl-7-[4-(2-methylsulfanylethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22328914
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 160922466
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9425229
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009409
1-(2-ethoxyethoxy)-4-[4-(2-propan-2-yloxyethoxy)phenyl]benzene
CID 90249026
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid (CID 22329233) is 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid is CC(C)OCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)O)CCN3S(C)(=O)=O)cc1.
What is the InChIKey of 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
The InChIKey is XWOLQXPUPMVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-16(2)29-12-13-30-21-7-4-17(5-8-21)18-6-9-22-20(14-18)15-19(23(25)26)10-11-24(22)31(3,27)28/h4-9,14-16H,10-13H2,1-3H3,(H,25,26).
What are the key properties of 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid?
1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid has a molecular weight of 445.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 22329233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).