7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

C21H21NO2S — CID 46882711

IUPAC7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO2S/c23-25(24,21-8-7-17-3-1-2-4-19(17)14-21)15-16-5-6-18-9-11-22-12-10-20(18)13-16/h1-8,13-14,22H,9-12,15H2
InChIKeyDIBPPQTZLFRDLN-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.50
Rot. Bonds3

About 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882711) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882711
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NO2S/c23-25(24,21-8-7-17-3-1-2-4-19(17)14-21)15-16-5-6-18-9-11-22-12-10-20(18)13-16/h1-8,13-14,22H,9-12,15H2
InChIKeyDIBPPQTZLFRDLN-UHFFFAOYSA-N
XLogP3.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylmethanamine
CID 11515192
[(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
CID 46889890
7-(phenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 42601405
3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid
CID 46889352
N,N'-bis[2-(2-methylsulfanylnaphthalen-1-yl)ethyl]butane-1,4-diamine;methanesulfonic acid
CID 44531677
7-(2-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573229
7-(3-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573230
7-(4-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573231
7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882672
7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882712
7-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882713
7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882714

Frequently Asked Questions

What is the IUPAC name of 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882711) is 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc2ccccc2c1.
What is the InChIKey of 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is DIBPPQTZLFRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c23-25(24,21-8-7-17-3-1-2-4-19(17)14-21)15-16-5-6-18-9-11-22-12-10-20(18)13-16/h1-8,13-14,22H,9-12,15H2.
What are the key properties of 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 351.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).