2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide

C21H44N2O2S — CID 139920695

IUPAC2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide
SMILESCCCCCCCC/C=C\CCCCCCCCNS(=O)(=O)CCNC
InChIInChI=1S/C21H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(24,25)21-20-22-2/h10-11,22-23H,3-9,12-21H2,1-2H3/b11-10-
InChIKeyQVFWXOJVIZUAPW-KHPPLWFESA-N
MW388.66 g/mol
LogP5.16
Rot. Bonds20

About 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide

2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide (PubChem CID 139920695) has the molecular formula C21H44N2O2S and a molecular weight of 388.66 g/mol. Its IUPAC name is 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide
PubChem CID139920695
Molecular FormulaC21H44N2O2S
Molecular Weight388.66 g/mol
Exact Mass388.31
IUPAC Name2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide
SMILESCCCCCCCC/C=C\CCCCCCCCNS(=O)(=O)CCNC
InChIInChI=1S/C21H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(24,25)21-20-22-2/h10-11,22-23H,3-9,12-21H2,1-2H3/b11-10-
InChIKeyQVFWXOJVIZUAPW-KHPPLWFESA-N
XLogP5.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide?
The IUPAC name of 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide (CID 139920695) is 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide.
What is the SMILES notation for 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide?
The canonical SMILES for 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide is CCCCCCCC/C=C\CCCCCCCCNS(=O)(=O)CCNC.
What is the InChIKey of 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide?
The InChIKey is QVFWXOJVIZUAPW-KHPPLWFESA-N. The full InChI is InChI=1S/C21H44N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(24,25)21-20-22-2/h10-11,22-23H,3-9,12-21H2,1-2H3/b11-10-.
What are the key properties of 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide?
2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide has a molecular weight of 388.66 g/mol, XLogP of 5.16, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[(Z)-octadec-9-enyl]ethanesulfonamide is sourced from PubChem (CID 139920695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).