2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine

C16H24ClNO2S — CID 114792007

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO2S/c1-2-18-15-6-4-3-5-7-16(15)21(19,20)12-13-8-10-14(17)11-9-13/h8-11,15-16,18H,2-7,12H2,1H3
InChIKeyWFLMXAXMIWIBOE-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.57
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine

2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine (PubChem CID 114792007) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine
PubChem CID114792007
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine
SMILESCCNC1CCCCCC1S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO2S/c1-2-18-15-6-4-3-5-7-16(15)21(19,20)12-13-8-10-14(17)11-9-13/h8-11,15-16,18H,2-7,12H2,1H3
InChIKeyWFLMXAXMIWIBOE-UHFFFAOYSA-N
XLogP3.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine (CID 114792007) is 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine is CCNC1CCCCCC1S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine?
The InChIKey is WFLMXAXMIWIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-18-15-6-4-3-5-7-16(15)21(19,20)12-13-8-10-14(17)11-9-13/h8-11,15-16,18H,2-7,12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine?
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine has a molecular weight of 329.89 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine is sourced from PubChem (CID 114792007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).