1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane

C15H17ClN2O2S — CID 4217

IUPAC1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIInChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKeyOZSMSRIUUDGTEP-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.48
Rot. Bonds2

About 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane

1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane (PubChem CID 4217) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane
PubChem CID4217
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1
InChIInChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKeyOZSMSRIUUDGTEP-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane (CID 4217) is 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane is O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1.
What is the InChIKey of 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is OZSMSRIUUDGTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2.
What are the key properties of 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane?
1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 324.83 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 4217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).