1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane

C16H22N2O2S — CID 75412961

IUPAC1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1
InChIInChI=1S/C16H22N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyLDLKWBOGNQSIKK-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.94
Rot. Bonds2

About 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane

1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane (PubChem CID 75412961) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane
PubChem CID75412961
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1
InChIInChI=1S/C16H22N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyLDLKWBOGNQSIKK-UHFFFAOYSA-N
XLogP1.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane (CID 75412961) is 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane is CN1CCCN(S(=O)(=O)C2=Cc3ccccc3CC2)CC1.
What is the InChIKey of 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane?
The InChIKey is LDLKWBOGNQSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane?
1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane has a molecular weight of 306.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 75412961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).