7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C21H27NO2S — CID 46882710

IUPAC7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C21H27NO2S/c1-21(2,3)19-6-8-20(9-7-19)25(23,24)15-16-4-5-17-10-12-22-13-11-18(17)14-16/h4-9,14,22H,10-13,15H2,1-3H3
InChIKeyVSEFZWVBYMRIEE-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.65
Rot. Bonds3

About 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882710) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882710
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C21H27NO2S/c1-21(2,3)19-6-8-20(9-7-19)25(23,24)15-16-4-5-17-10-12-22-13-11-18(17)14-16/h4-9,14,22H,10-13,15H2,1-3H3
InChIKeyVSEFZWVBYMRIEE-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882710) is 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1.
What is the InChIKey of 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is VSEFZWVBYMRIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-21(2,3)19-6-8-20(9-7-19)25(23,24)15-16-4-5-17-10-12-22-13-11-18(17)14-16/h4-9,14,22H,10-13,15H2,1-3H3.
What are the key properties of 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 357.52 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).