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

C21H27NO2S — CID 46882672

IUPAC7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCCCc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C21H27NO2S/c1-2-3-4-17-6-9-21(10-7-17)25(23,24)16-18-5-8-19-11-13-22-14-12-20(19)15-18/h5-10,15,22H,2-4,11-14,16H2,1H3
InChIKeyMTCMNJMYZJEHTM-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.69
Rot. Bonds6

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

7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882672) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882672
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCCCc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C21H27NO2S/c1-2-3-4-17-6-9-21(10-7-17)25(23,24)16-18-5-8-19-11-13-22-14-12-20(19)15-18/h5-10,15,22H,2-4,11-14,16H2,1H3
InChIKeyMTCMNJMYZJEHTM-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882672) is 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is CCCCc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1.
What is the InChIKey of 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is MTCMNJMYZJEHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-2-3-4-17-6-9-21(10-7-17)25(23,24)16-18-5-8-19-11-13-22-14-12-20(19)15-18/h5-10,15,22H,2-4,11-14,16H2,1H3.
What are the key properties of 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 357.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).