2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine

C20H24FNO2S — CID 3399187

IUPAC2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine
SMILESCC1(C)CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc21
InChIInChI=1S/C20H24FNO2S/c1-19(2)14-20(3,4)22(13-15-7-5-6-8-18(15)19)25(23,24)17-11-9-16(21)10-12-17/h5-12H,13-14H2,1-4H3
InChIKeyMDFHABKSFNGULD-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.48
Rot. Bonds2

About 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine

2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine (PubChem CID 3399187) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine
PubChem CID3399187
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine
SMILESCC1(C)CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc21
InChIInChI=1S/C20H24FNO2S/c1-19(2)14-20(3,4)22(13-15-7-5-6-8-18(15)19)25(23,24)17-11-9-16(21)10-12-17/h5-12H,13-14H2,1-4H3
InChIKeyMDFHABKSFNGULD-UHFFFAOYSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine (CID 3399187) is 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine is CC1(C)CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc21.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine?
The InChIKey is MDFHABKSFNGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-19(2)14-20(3,4)22(13-15-7-5-6-8-18(15)19)25(23,24)17-11-9-16(21)10-12-17/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine?
2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine has a molecular weight of 361.48 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-3,3,5,5-tetramethyl-1,4-dihydro-2-benzazepine is sourced from PubChem (CID 3399187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).