1-[(4-chlorophenyl)methylsulfonyl]azepane

C13H18ClNO2S — CID 724076

IUPAC1-[(4-chlorophenyl)methylsulfonyl]azepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C13H18ClNO2S/c14-13-7-5-12(6-8-13)11-18(16,17)15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2
InChIKeyIERLLARUWYGJQJ-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.05
Rot. Bonds3

About 1-[(4-chlorophenyl)methylsulfonyl]azepane

1-[(4-chlorophenyl)methylsulfonyl]azepane (PubChem CID 724076) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]azepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]azepane
PubChem CID724076
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]azepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C13H18ClNO2S/c14-13-7-5-12(6-8-13)11-18(16,17)15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2
InChIKeyIERLLARUWYGJQJ-UHFFFAOYSA-N
XLogP3.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 669274
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CID 2974425
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CID 2987144
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CID 2990591
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CID 71677773
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CID 53240159
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]azepane?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]azepane (CID 724076) is 1-[(4-chlorophenyl)methylsulfonyl]azepane.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]azepane?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]azepane is O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]azepane?
The InChIKey is IERLLARUWYGJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-13-7-5-12(6-8-13)11-18(16,17)15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]azepane?
1-[(4-chlorophenyl)methylsulfonyl]azepane has a molecular weight of 287.81 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]azepane is sourced from PubChem (CID 724076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).