1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane

C16H20N2O2S — CID 2429371

IUPAC1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H20N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyZCJIXEKOBGHNCX-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.17
Rot. Bonds2

About 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane

1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane (PubChem CID 2429371) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
PubChem CID2429371
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H20N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyZCJIXEKOBGHNCX-UHFFFAOYSA-N
XLogP2.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane (CID 2429371) is 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane is CN1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The InChIKey is ZCJIXEKOBGHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane has a molecular weight of 304.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 2429371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).