3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide

C14H20N2O4S — CID 103338340

IUPAC3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide
SMILESC=CCN(CCOC)C(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O4S/c1-4-5-16(6-7-20-2)14(17)11-8-12(15)10-13(9-11)21(3,18)19/h4,8-10H,1,5-7,15H2,2-3H3
InChIKeyDRXYKMCPIRFVLZ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.95
Rot. Bonds7

About 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide

3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide (PubChem CID 103338340) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide
PubChem CID103338340
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide
SMILESC=CCN(CCOC)C(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O4S/c1-4-5-16(6-7-20-2)14(17)11-8-12(15)10-13(9-11)21(3,18)19/h4,8-10H,1,5-7,15H2,2-3H3
InChIKeyDRXYKMCPIRFVLZ-UHFFFAOYSA-N
XLogP0.95
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,5-dimethoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103338349
3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574
3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
CID 55009971
3-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylsulfonylbenzamide
CID 107477899
3-hydroxy-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103339075
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857
2-chloro-N-(2-methoxyethyl)-6-propan-2-yl-N-prop-2-enylpyridine-4-carboxamide
CID 103338650
3-amino-N-butyl-N-methyl-5-methylsulfonylbenzamide
CID 55009678
2-amino-N-(2-methoxyethyl)-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 103338894
N-(2-hydroxyethyl)-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 115775572
2-hydroxy-5-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzamide
CID 103339084
3-(2-aminophenoxy)-N-(2-methoxyethyl)-N-prop-2-enylpropanamide
CID 103338330

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide (CID 103338340) is 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide is C=CCN(CCOC)C(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide?
The InChIKey is DRXYKMCPIRFVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-5-16(6-7-20-2)14(17)11-8-12(15)10-13(9-11)21(3,18)19/h4,8-10H,1,5-7,15H2,2-3H3.
What are the key properties of 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide?
3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide has a molecular weight of 312.39 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-methoxyethyl)-5-methylsulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 103338340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).