methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate

C19H20FNO4S — CID 118432203

IUPACmethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1
InChIInChI=1S/C19H20FNO4S/c1-14-7-9-16(10-8-14)26(23,24)21-12-11-19(20,18(22)25-2)13-15-5-3-4-6-17(15)21/h3-10H,11-13H2,1-2H3
InChIKeyVDTVCXGINJHBMD-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.02
Rot. Bonds3

About methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate

methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 118432203) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID118432203
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Namemethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1
InChIInChI=1S/C19H20FNO4S/c1-14-7-9-16(10-8-14)26(23,24)21-12-11-19(20,18(22)25-2)13-15-5-3-4-6-17(15)21/h3-10H,11-13H2,1-2H3
InChIKeyVDTVCXGINJHBMD-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate (CID 118432203) is methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate is COC(=O)C1(F)CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1.
What is the InChIKey of methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is VDTVCXGINJHBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-14-7-9-16(10-8-14)26(23,24)21-12-11-19(20,18(22)25-2)13-15-5-3-4-6-17(15)21/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate?
methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 118432203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).