ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine

C21H34N2O5S — CID 87515980

IUPACethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(C)cc1.CCOC(=O)CN=S(=O)=O
InChIInChI=1S/C17H27NO.C4H7NO4S/c1-4-13-18(3)14-7-5-6-8-15-19-17-11-9-16(2)10-12-17;1-2-9-4(6)3-5-10(7)8/h4,9-12H,1,5-8,13-15H2,2-3H3;2-3H2,1H3
InChIKeyLUMZNHVHIOFDEE-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.66
Rot. Bonds13

About ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine

ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine (PubChem CID 87515980) has the molecular formula C21H34N2O5S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound Nameethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine
PubChem CID87515980
Molecular FormulaC21H34N2O5S
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Nameethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine
SMILESC=CCN(C)CCCCCCOc1ccc(C)cc1.CCOC(=O)CN=S(=O)=O
InChIInChI=1S/C17H27NO.C4H7NO4S/c1-4-13-18(3)14-7-5-6-8-15-19-17-11-9-16(2)10-12-17;1-2-9-4(6)3-5-10(7)8/h4,9-12H,1,5-8,13-15H2,2-3H3;2-3H2,1H3
InChIKeyLUMZNHVHIOFDEE-UHFFFAOYSA-N
XLogP3.66
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
CID 68614320
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
2-methylpropyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615144
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
CID 87515888
ethyl 3-[4-(4-benzylphenoxy)butyl-prop-2-enylamino]propanoate
CID 23553361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine?
The IUPAC name of ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine (CID 87515980) is ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine?
The canonical SMILES for ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine is C=CCN(C)CCCCCCOc1ccc(C)cc1.CCOC(=O)CN=S(=O)=O.
What is the InChIKey of ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine?
The InChIKey is LUMZNHVHIOFDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C4H7NO4S/c1-4-13-18(3)14-7-5-6-8-15-19-17-11-9-16(2)10-12-17;1-2-9-4(6)3-5-10(7)8/h4,9-12H,1,5-8,13-15H2,2-3H3;2-3H2,1H3.
What are the key properties of ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine?
ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine has a molecular weight of 426.58 g/mol, XLogP of 3.66, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 87515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).