methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate

C13H20N2O5S — CID 61444348

IUPACmethyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
SMILESCCN(CCOC)S(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H20N2O5S/c1-4-15(7-8-19-2)21(17,18)12-6-5-10(9-11(12)14)13(16)20-3/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyKVBDEXSQUDIDST-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.71
Rot. Bonds7

About methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate

methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate (PubChem CID 61444348) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
PubChem CID61444348
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
SMILESCCN(CCOC)S(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C13H20N2O5S/c1-4-15(7-8-19-2)21(17,18)12-6-5-10(9-11(12)14)13(16)20-3/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyKVBDEXSQUDIDST-UHFFFAOYSA-N
XLogP0.71
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
2-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61444697
methyl 3-amino-4-[1-methoxypropan-2-yl(methyl)sulfamoyl]benzoate
CID 61115645
butyl 3-amino-4-(dibutylsulfamoyl)benzoate
CID 154372448
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
CID 81466179
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
4-amino-N-ethyl-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 61444696
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
2-amino-N-(2-ethoxyethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63698233
methyl 2-[(2-amino-4-methylphenyl)sulfonyl-ethylamino]acetate
CID 54998555
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate (CID 61444348) is methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate is CCN(CCOC)S(=O)(=O)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate?
The InChIKey is KVBDEXSQUDIDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-4-15(7-8-19-2)21(17,18)12-6-5-10(9-11(12)14)13(16)20-3/h5-6,9H,4,7-8,14H2,1-3H3.
What are the key properties of methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate?
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate has a molecular weight of 316.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate is sourced from PubChem (CID 61444348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).