2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid

C16H31NO4S — CID 154273931

IUPAC2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid
SMILESCCCCCCC(C)C1CCC(NC(=O)CS(=O)(=O)O)CC1
InChIInChI=1S/C16H31NO4S/c1-3-4-5-6-7-13(2)14-8-10-15(11-9-14)17-16(18)12-22(19,20)21/h13-15H,3-12H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyFQEWMFMYTIMHAN-UHFFFAOYSA-N
MW333.49 g/mol
LogP3.16
Rot. Bonds9

About 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid

2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid (PubChem CID 154273931) has the molecular formula C16H31NO4S and a molecular weight of 333.49 g/mol. Its IUPAC name is 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid
PubChem CID154273931
Molecular FormulaC16H31NO4S
Molecular Weight333.49 g/mol
Exact Mass333.20
IUPAC Name2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid
SMILESCCCCCCC(C)C1CCC(NC(=O)CS(=O)(=O)O)CC1
InChIInChI=1S/C16H31NO4S/c1-3-4-5-6-7-13(2)14-8-10-15(11-9-14)17-16(18)12-22(19,20)21/h13-15H,3-12H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyFQEWMFMYTIMHAN-UHFFFAOYSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-N-pentylpropanamide
CID 43420338
N-cyclopropyl-3-(octylamino)propanamide
CID 79393740
N-(4-hydroxycyclohexyl)dodecanamide
CID 61380713
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
N-cyclopropyl-3-methylhexanamide
CID 155359047
N-cyclobutylicosanamide
CID 10384249
N-cyclobutylhexadecanamide
CID 67041463
(2R)-N-cyclohexyl-2-(hexylamino)propanamide
CID 95357979

Frequently Asked Questions

What is the IUPAC name of 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid (CID 154273931) is 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid is CCCCCCC(C)C1CCC(NC(=O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid?
The InChIKey is FQEWMFMYTIMHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4S/c1-3-4-5-6-7-13(2)14-8-10-15(11-9-14)17-16(18)12-22(19,20)21/h13-15H,3-12H2,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid?
2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid has a molecular weight of 333.49 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-octan-2-ylcyclohexyl)amino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 154273931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).