[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine

C17H35NO2S — CID 107766701

IUPAC[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine
SMILESCCCCCS(=O)(=O)C1CC(C(C)(C)CC)CCC1CN
InChIInChI=1S/C17H35NO2S/c1-5-7-8-11-21(19,20)16-12-15(17(3,4)6-2)10-9-14(16)13-18/h14-16H,5-13,18H2,1-4H3
InChIKeyWPMWDXSYGJYGAL-UHFFFAOYSA-N
MW317.54 g/mol
LogP3.77
Rot. Bonds8

About [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine

[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine (PubChem CID 107766701) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine
PubChem CID107766701
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC Name[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine
SMILESCCCCCS(=O)(=O)C1CC(C(C)(C)CC)CCC1CN
InChIInChI=1S/C17H35NO2S/c1-5-7-8-11-21(19,20)16-12-15(17(3,4)6-2)10-9-14(16)13-18/h14-16H,5-13,18H2,1-4H3
InChIKeyWPMWDXSYGJYGAL-UHFFFAOYSA-N
XLogP3.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine?
The IUPAC name of [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine (CID 107766701) is [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine.
What is the SMILES notation for [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine?
The canonical SMILES for [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine is CCCCCS(=O)(=O)C1CC(C(C)(C)CC)CCC1CN.
What is the InChIKey of [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine?
The InChIKey is WPMWDXSYGJYGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-5-7-8-11-21(19,20)16-12-15(17(3,4)6-2)10-9-14(16)13-18/h14-16H,5-13,18H2,1-4H3.
What are the key properties of [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine?
[4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine has a molecular weight of 317.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)-2-pentylsulfonylcyclohexyl]methanamine is sourced from PubChem (CID 107766701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).