2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine

C16H24ClNO2S — CID 114792080

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine
SMILESCCCC1CCC(N)C(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-3-12-6-9-15(18)16(10-12)21(19,20)11-13-4-7-14(17)8-5-13/h4-5,7-8,12,15-16H,2-3,6,9-11,18H2,1H3
InChIKeyQIFQUWWCDXGKIE-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.55
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine (PubChem CID 114792080) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine
PubChem CID114792080
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine
SMILESCCCC1CCC(N)C(S(=O)(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H24ClNO2S/c1-2-3-12-6-9-15(18)16(10-12)21(19,20)11-13-4-7-14(17)8-5-13/h4-5,7-8,12,15-16H,2-3,6,9-11,18H2,1H3
InChIKeyQIFQUWWCDXGKIE-UHFFFAOYSA-N
XLogP3.55
TPSA60.16 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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)methylsulfonyl]cyclopentan-1-amine
CID 114792054
2-(cyclopentylmethylsulfonyl)-4-propylcyclohexan-1-amine
CID 64675899
2-(benzenesulfonyl)-4-propylcyclohexan-1-amine
CID 62918050
1-chloro-4-[[(1R,2S)-2-methylsulfonylcyclohexyl]sulfonylmethyl]benzene
CID 7027908
2-[(3-chlorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63403544
2-(2,5-dichlorophenyl)-4-propylcyclohexan-1-amine
CID 81014836
2-[(4-chlorophenyl)methylsulfonyl]-N-methylcyclopentan-1-amine
CID 114792023
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylcycloheptan-1-amine
CID 114792007
3-[(4-chlorophenyl)methylsulfonyl]-N-ethylcyclohexan-1-amine
CID 114792094
2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020573
2-[(2,6-dichlorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63403409
2-(4-chlorophenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63529638

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine (CID 114792080) is 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine is CCCC1CCC(N)C(S(=O)(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine?
The InChIKey is QIFQUWWCDXGKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-2-3-12-6-9-15(18)16(10-12)21(19,20)11-13-4-7-14(17)8-5-13/h4-5,7-8,12,15-16H,2-3,6,9-11,18H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine?
2-[(4-chlorophenyl)methylsulfonyl]-4-propylcyclohexan-1-amine has a molecular weight of 329.89 g/mol, XLogP of 3.55, 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]-4-propylcyclohexan-1-amine is sourced from PubChem (CID 114792080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).