1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine

C19H21NO3S — CID 25193005

IUPAC1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESCOc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21NO3S/c1-23-18-9-11-19(12-10-18)24(21,22)20-14-5-8-17(13-15-20)16-6-3-2-4-7-16/h2-4,6-12H,5,13-15H2,1H3
InChIKeyIZVJVOFBODYIPK-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.56
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine

1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (PubChem CID 25193005) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
PubChem CID25193005
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine
SMILESCOc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21NO3S/c1-23-18-9-11-19(12-10-18)24(21,22)20-14-5-8-17(13-15-20)16-6-3-2-4-7-16/h2-4,6-12H,5,13-15H2,1H3
InChIKeyIZVJVOFBODYIPK-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine (CID 25193005) is 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is COc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
The InChIKey is IZVJVOFBODYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-23-18-9-11-19(12-10-18)24(21,22)20-14-5-8-17(13-15-20)16-6-3-2-4-7-16/h2-4,6-12H,5,13-15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine?
1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine has a molecular weight of 343.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-phenyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 25193005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).