methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate

C14H20N2O4S — CID 102931695

IUPACmethyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
SMILESC=CCCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)OC
InChIInChI=1S/C14H20N2O4S/c1-4-5-6-9-16(2)21(18,19)13-10-11(15)7-8-12(13)14(17)20-3/h4,7-8,10H,1,5-6,9,15H2,2-3H3
InChIKeyZDMTYXRKTBGNGA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.64
Rot. Bonds7

About methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate

methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate (PubChem CID 102931695) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
PubChem CID102931695
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
SMILESC=CCCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)OC
InChIInChI=1S/C14H20N2O4S/c1-4-5-6-9-16(2)21(18,19)13-10-11(15)7-8-12(13)14(17)20-3/h4,7-8,10H,1,5-6,9,15H2,2-3H3
InChIKeyZDMTYXRKTBGNGA-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
methyl 4-amino-2-[cyclopropyl(prop-2-enyl)sulfamoyl]benzoate
CID 102931502
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
CID 102931206
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654987
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065
2-bromo-5-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654962
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate (CID 102931695) is methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate is C=CCCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate?
The InChIKey is ZDMTYXRKTBGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-5-6-9-16(2)21(18,19)13-10-11(15)7-8-12(13)14(17)20-3/h4,7-8,10H,1,5-6,9,15H2,2-3H3.
What are the key properties of methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate?
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 102931695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).