methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate

C25H31NO6S — CID 22938394

IUPACmethyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3S(C)(=O)=O)cc1
InChIInChI=1S/C25H31NO6S/c1-4-5-14-31-15-16-32-23-9-6-19(7-10-23)20-8-11-24-22(17-20)18-21(25(27)30-2)12-13-26(24)33(3,28)29/h6-11,17-18H,4-5,12-16H2,1-3H3
InChIKeyYCBAYSIVJRBQDS-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.28
Rot. Bonds10

About methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate

methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 22938394) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID22938394
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Namemethyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3S(C)(=O)=O)cc1
InChIInChI=1S/C25H31NO6S/c1-4-5-14-31-15-16-32-23-9-6-19(7-10-23)20-8-11-24-22(17-20)18-21(25(27)30-2)12-13-26(24)33(3,28)29/h6-11,17-18H,4-5,12-16H2,1-3H3
InChIKeyYCBAYSIVJRBQDS-UHFFFAOYSA-N
XLogP4.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329233
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
CID 168797443
1-(2-methylpropyl)-7-[4-(2-propoxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329260
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
CID 22329149
methyl 7-[4-(1-butoxyethoxy)phenyl]-1-[(2-methylpyrazol-3-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329267
methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate (CID 22938394) is methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3S(C)(=O)=O)cc1.
What is the InChIKey of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is YCBAYSIVJRBQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-4-5-14-31-15-16-32-23-9-6-19(7-10-23)20-8-11-24-22(17-20)18-21(25(27)30-2)12-13-26(24)33(3,28)29/h6-11,17-18H,4-5,12-16H2,1-3H3.
What are the key properties of methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 473.59 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22938394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).